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

C72H78F12N8O10 — CID 157175726

IUPAC[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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=CCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
InChIInChI=1S/C36H40F6N4O5.C36H38F6N4O5/c2*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/h4-5,8-14,16,24,31H,3,6-7,15,17-23H2,1-2H3;3-5,8-14,16,24,31H,1,6-7,15,17-23H2,2H3/t2*31?,34-/m00/s1
InChIKeyANZBSMNZPMTLGF-YZANDQPUSA-N
MW1443.44 g/mol
LogP13.21
Rot. Bonds22

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

[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 157175726) has the molecular formula C72H78F12N8O10 and a molecular weight of 1443.44 g/mol. Its IUPAC name is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 CID157175726
Molecular FormulaC72H78F12N8O10
Molecular Weight1443.44 g/mol
Exact Mass1442.56
IUPAC Name[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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=CCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
InChIInChI=1S/C36H40F6N4O5.C36H38F6N4O5/c2*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/h4-5,8-14,16,24,31H,3,6-7,15,17-23H2,1-2H3;3-5,8-14,16,24,31H,1,6-7,15,17-23H2,2H3/t2*31?,34-/m00/s1
InChIKeyANZBSMNZPMTLGF-YZANDQPUSA-N
XLogP13.21
TPSA168.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.44
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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

[(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
[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 59647989
6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-3-carbonitrile
CID 59648084
[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
N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]propanamide;hydrochloride
CID 76310364
2-methoxy-N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]acetamide;hydrochloride
CID 76314034
[3-[4-[2-(2-Methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 76321301
[3-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 76328484
2-(dimethylamino)-N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]acetamide;hydrochloride
CID 76328485
3-(dimethylamino)-N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]propanamide;hydrochloride
CID 76328486

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 157175726) is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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=CCC1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.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 [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 ANZBSMNZPMTLGF-YZANDQPUSA-N. The full InChI is InChI=1S/C36H40F6N4O5.C36H38F6N4O5/c2*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/h4-5,8-14,16,24,31H,3,6-7,15,17-23H2,1-2H3;3-5,8-14,16,24,31H,1,6-7,15,17-23H2,2H3/t2*31?,34-/m00/s1.
What are the key properties of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 1443.44 g/mol, XLogP of 13.21, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(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 157175726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).