N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C102H112F18N14O14S4 — CID 158074225

IUPACN,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Sc2ccncc2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)N(C)C)CC1.O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2csc(C(F)(F)F)c2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCN1CCOCC1
InChIInChI=1S/C36H41F6N5O6S.C35H39F6N5O5S.C31H32F6N4O3S2/c37-35(38,39)27-6-9-43-23-26(27)32(49)47-10-3-8-34(30(47)7-11-44-16-19-51-20-17-44,53-25-22-31(54-24-25)36(40,41)42)33(50)46-14-12-45(13-15-46)28-4-1-2-5-29(28)52-21-18-48;1-4-8-28-33(51-23-19-29(52-22-23)35(39,40)41,12-7-14-46(28)31(48)24-20-42-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-9-5-6-10-27(26)50-21-30(47)43(2)3;1-2-4-25-29(44-20-17-26(45-19-20)31(35,36)37,28(43)40-15-8-22(9-16-40)46-21-5-11-38-12-6-21)10-3-14-41(25)27(42)23-18-39-13-7-24(23)30(32,33)34/h1-2,4-6,9,22-24,30,48H,3,7-8,10-21H2;5-6,9-11,13,19-20,22,28H,4,7-8,12,14-18,21H2,1-3H3;5-7,11-13,17-19,22,25H,2-4,8-10,14-16H2,1H3/t30-,34+;28-,33+;25-,29+/m111/s1
InChIKeyFMEDHOSLOZFKLW-GSHSFFBVSA-N
MW2228.33 g/mol
LogP18.85
Rot. Bonds29

About N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 158074225) has the molecular formula C102H112F18N14O14S4 and a molecular weight of 2228.33 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID158074225
Molecular FormulaC102H112F18N14O14S4
Molecular Weight2228.33 g/mol
Exact Mass2226.71
IUPAC NameN,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Sc2ccncc2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)N(C)C)CC1.O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2csc(C(F)(F)F)c2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCN1CCOCC1
InChIInChI=1S/C36H41F6N5O6S.C35H39F6N5O5S.C31H32F6N4O3S2/c37-35(38,39)27-6-9-43-23-26(27)32(49)47-10-3-8-34(30(47)7-11-44-16-19-51-20-17-44,53-25-22-31(54-24-25)36(40,41)42)33(50)46-14-12-45(13-15-46)28-4-1-2-5-29(28)52-21-18-48;1-4-8-28-33(51-23-19-29(52-22-23)35(39,40)41,12-7-14-46(28)31(48)24-20-42-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-9-5-6-10-27(26)50-21-30(47)43(2)3;1-2-4-25-29(44-20-17-26(45-19-20)31(35,36)37,28(43)40-15-8-22(9-16-40)46-21-5-11-38-12-6-21)10-3-14-41(25)27(42)23-18-39-13-7-24(23)30(32,33)34/h1-2,4-6,9,22-24,30,48H,3,7-8,10-21H2;5-6,9-11,13,19-20,22,28H,4,7-8,12,14-18,21H2,1-3H3;5-7,11-13,17-19,22,25H,2-4,8-10,14-16H2,1H3/t30-,34+;28-,33+;25-,29+/m111/s1
InChIKeyFMEDHOSLOZFKLW-GSHSFFBVSA-N
XLogP18.85
TPSA279.06 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002228.33
LogP ≤ 518.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 158074225) is N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Sc2ccncc2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)N(C)C)CC1.O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2csc(C(F)(F)F)c2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCN1CCOCC1.
What is the InChIKey of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is FMEDHOSLOZFKLW-GSHSFFBVSA-N. The full InChI is InChI=1S/C36H41F6N5O6S.C35H39F6N5O5S.C31H32F6N4O3S2/c37-35(38,39)27-6-9-43-23-26(27)32(49)47-10-3-8-34(30(47)7-11-44-16-19-51-20-17-44,53-25-22-31(54-24-25)36(40,41)42)33(50)46-14-12-45(13-15-46)28-4-1-2-5-29(28)52-21-18-48;1-4-8-28-33(51-23-19-29(52-22-23)35(39,40)41,12-7-14-46(28)31(48)24-20-42-13-11-25(24)34(36,37)38)32(49)45-17-15-44(16-18-45)26-9-5-6-10-27(26)50-21-30(47)43(2)3;1-2-4-25-29(44-20-17-26(45-19-20)31(35,36)37,28(43)40-15-8-22(9-16-40)46-21-5-11-38-12-6-21)10-3-14-41(25)27(42)23-18-39-13-7-24(23)30(32,33)34/h1-2,4-6,9,22-24,30,48H,3,7-8,10-21H2;5-6,9-11,13,19-20,22,28H,4,7-8,12,14-18,21H2,1-3H3;5-7,11-13,17-19,22,25H,2-4,8-10,14-16H2,1H3/t30-,34+;28-,33+;25-,29+/m111/s1.
What are the key properties of N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 2228.33 g/mol, XLogP of 18.85, 29 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide;[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-morpholin-4-ylethyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 158074225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).