(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide

C32H38F7N3O3 — CID 87762691

IUPAC(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(C2CCN(C(=O)C(C)(C)O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F7N3O3/c1-19-13-23(33)5-6-25(19)27-18-42(24-7-10-41(11-8-24)29(44)30(2,3)45)12-9-26(27)28(43)40(4)17-20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-16,24,26-27,45H,7-12,17-18H2,1-4H3/t26?,27-/m0/s1
InChIKeyXVMGHUBMUODFND-GEVKEYJPSA-N
MW645.66 g/mol
LogP6.00
Rot. Bonds6

About (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide

(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 87762691) has the molecular formula C32H38F7N3O3 and a molecular weight of 645.66 g/mol. Its IUPAC name is (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID87762691
Molecular FormulaC32H38F7N3O3
Molecular Weight645.66 g/mol
Exact Mass645.28
IUPAC Name(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(C2CCN(C(=O)C(C)(C)O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F7N3O3/c1-19-13-23(33)5-6-25(19)27-18-42(24-7-10-41(11-8-24)29(44)30(2,3)45)12-9-26(27)28(43)40(4)17-20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-16,24,26-27,45H,7-12,17-18H2,1-4H3/t26?,27-/m0/s1
InChIKeyXVMGHUBMUODFND-GEVKEYJPSA-N
XLogP6.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762690
propan-2-yl 4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]piperidine-1-carboxylate;hydrochloride
CID 86624565
(3R,4R)-1-(1-acetylpiperidin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 87762899
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylacetyl)piperidine-4-carboxamide
CID 87762581
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87762054
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 16757505
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)azetidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 87762090
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 87762862
2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 87763582
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-methyl-2,6-dioxopiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87619283
(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619975

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 87762691) is (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(C2CCN(C(=O)C(C)(C)O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is XVMGHUBMUODFND-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H38F7N3O3/c1-19-13-23(33)5-6-25(19)27-18-42(24-7-10-41(11-8-24)29(44)30(2,3)45)12-9-26(27)28(43)40(4)17-20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-16,24,26-27,45H,7-12,17-18H2,1-4H3/t26?,27-/m0/s1.
What are the key properties of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 645.66 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).