[4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C105H119F16N13O13 — CID 158941825

IUPAC[4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESC.C.C=CCC1N(C(=O)c2cnccc2C(C)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.CC(F)(F)c1ccncc1C(=O)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1.CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
InChIInChI=1S/C37H41F5N4O5.C36H40F6N4O5.C30H30F5N5O3.2CH4/c1-4-8-32-36(51-27-13-11-26(12-14-27)37(40,41)42,16-7-18-46(32)33(47)28-25-43-17-15-29(28)35(2,38)39)34(48)45-21-19-44(20-22-45)30-9-5-6-10-31(30)50-24-23-49-3;1-3-7-31-34(51-26-12-10-25(11-13-26)35(37,38)39,15-6-17-46(31)32(47)27-24-43-16-14-28(27)36(40,41)42)33(48)45-20-18-44(19-21-45)29-8-4-5-9-30(29)50-23-22-49-2;1-28(31,32)24-10-13-36-19-23(24)26(41)40-14-4-11-29(20-40,43-22-8-6-21(7-9-22)30(33,34)35)27(42)39-17-15-38(16-18-39)25-5-2-3-12-37-25;;/h4-6,9-15,17,25,32H,1,7-8,16,18-24H2,2-3H3;4-5,8-14,16,24,31H,3,6-7,15,17-23H2,1-2H3;2-3,5-10,12-13,19H,4,11,14-18,20H2,1H3;2*1H4/t32?,36-;31?,34-;;;/m00.../s1
InChIKeyJKIQDICYBKKKKI-KFXZIJMRSA-N
MW2075.15 g/mol
LogP19.58
Rot. Bonds29

About [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 158941825) has the molecular formula C105H119F16N13O13 and a molecular weight of 2075.15 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID158941825
Molecular FormulaC105H119F16N13O13
Molecular Weight2075.15 g/mol
Exact Mass2073.88
IUPAC Name[4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESC.C.C=CCC1N(C(=O)c2cnccc2C(C)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.CC(F)(F)c1ccncc1C(=O)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1.CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
InChIInChI=1S/C37H41F5N4O5.C36H40F6N4O5.C30H30F5N5O3.2CH4/c1-4-8-32-36(51-27-13-11-26(12-14-27)37(40,41)42,16-7-18-46(32)33(47)28-25-43-17-15-29(28)35(2,38)39)34(48)45-21-19-44(20-22-45)30-9-5-6-10-31(30)50-24-23-49-3;1-3-7-31-34(51-26-12-10-25(11-13-26)35(37,38)39,15-6-17-46(31)32(47)27-24-43-16-14-28(27)36(40,41)42)33(48)45-20-18-44(19-21-45)29-8-4-5-9-30(29)50-23-22-49-2;1-28(31,32)24-10-13-36-19-23(24)26(41)40-14-4-11-29(20-40,43-22-8-6-21(7-9-22)30(33,34)35)27(42)39-17-15-38(16-18-39)25-5-2-3-12-37-25;;/h4-6,9-15,17,25,32H,1,7-8,16,18-24H2,2-3H3;4-5,8-14,16,24,31H,3,6-7,15,17-23H2,1-2H3;2-3,5-10,12-13,19H,4,11,14-18,20H2,1H3;2*1H4/t32?,36-;31?,34-;;;/m00.../s1
InChIKeyJKIQDICYBKKKKI-KFXZIJMRSA-N
XLogP19.58
TPSA247.75 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.15
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

Amg-487
CID 24957182
[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 23642310
[3-(4-Pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 24823666
[(2R,3S)-2-propyl-3-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 59648009
[3-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 59648195
[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 90654510
[3-[4-(2-Ethoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 76310362
[3-[4-[2-(2-Methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 76321301
[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-5,5-dimethyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 77461139
[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 90644646
[(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 90654509
[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 90681222

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 158941825) is [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is C.C.C=CCC1N(C(=O)c2cnccc2C(C)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.CC(F)(F)c1ccncc1C(=O)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1.CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.
What is the InChIKey of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is JKIQDICYBKKKKI-KFXZIJMRSA-N. The full InChI is InChI=1S/C37H41F5N4O5.C36H40F6N4O5.C30H30F5N5O3.2CH4/c1-4-8-32-36(51-27-13-11-26(12-14-27)37(40,41)42,16-7-18-46(32)33(47)28-25-43-17-15-29(28)35(2,38)39)34(48)45-21-19-44(20-22-45)30-9-5-6-10-31(30)50-24-23-49-3;1-3-7-31-34(51-26-12-10-25(11-13-26)35(37,38)39,15-6-17-46(31)32(47)27-24-43-16-14-28(27)36(40,41)42)33(48)45-20-18-44(19-21-45)29-8-4-5-9-30(29)50-23-22-49-2;1-28(31,32)24-10-13-36-19-23(24)26(41)40-14-4-11-29(20-40,43-22-8-6-21(7-9-22)30(33,34)35)27(42)39-17-15-38(16-18-39)25-5-2-3-12-37-25;;/h4-6,9-15,17,25,32H,1,7-8,16,18-24H2,2-3H3;4-5,8-14,16,24,31H,3,6-7,15,17-23H2,1-2H3;2-3,5-10,12-13,19H,4,11,14-18,20H2,1H3;2*1H4/t32?,36-;31?,34-;;;/m00.../s1.
What are the key properties of [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 2075.15 g/mol, XLogP of 19.58, 29 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroethyl)-3-pyridinyl]-[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;[4-(1,1-difluoroethyl)-3-pyridinyl]-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone;methane;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 158941825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).