N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

C32H37F7N4O2 — CID 10233144

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1C1CC(N2CCN(C(=O)C3CC3)CC2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37F7N4O2/c1-19-14-25(33)6-7-27(19)28-18-26(41-10-12-42(13-11-41)29(44)21-4-5-21)8-9-43(28)30(45)40(3)20(2)22-15-23(31(34,35)36)17-24(16-22)32(37,38)39/h6-7,14-17,20-21,26,28H,4-5,8-13,18H2,1-3H3
InChIKeyVQUXCTFUJXVXPE-UHFFFAOYSA-N
MW642.66 g/mol
LogP7.04
Rot. Bonds5

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 10233144) has the molecular formula C32H37F7N4O2 and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
PubChem CID10233144
Molecular FormulaC32H37F7N4O2
Molecular Weight642.66 g/mol
Exact Mass642.28
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1C1CC(N2CCN(C(=O)C3CC3)CC2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37F7N4O2/c1-19-14-25(33)6-7-27(19)28-18-26(41-10-12-42(13-11-41)29(44)21-4-5-21)8-9-43(28)30(45)40(3)20(2)22-15-23(31(34,35)36)17-24(16-22)32(37,38)39/h6-7,14-17,20-21,26,28H,4-5,8-13,18H2,1-3H3
InChIKeyVQUXCTFUJXVXPE-UHFFFAOYSA-N
XLogP7.04
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Casopitant
CID 9917021
Orvepitant
CID 9852175
Casopitant Mesylate
CID 11686295
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
CID 10290124
CID 10290124
NK1 receptor antagonist 2
CID 24969015
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002993
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003055
(R)-Casopitant
CID 51003178
CID 72203985
CID 72203985
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 11621512

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 10233144) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1C1CC(N2CCN(C(=O)C3CC3)CC2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is VQUXCTFUJXVXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F7N4O2/c1-19-14-25(33)6-7-27(19)28-18-26(41-10-12-42(13-11-41)29(44)21-4-5-21)8-9-43(28)30(45)40(3)20(2)22-15-23(31(34,35)36)17-24(16-22)32(37,38)39/h6-7,14-17,20-21,26,28H,4-5,8-13,18H2,1-3H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 642.66 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 10233144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).