(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide

C28H31F7N4O2 — CID 10175283

IUPAC(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCNC(=O)C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N4O2/c1-16-10-21(29)4-5-23(16)24-14-22(38-9-7-36-25(40)15-38)6-8-39(24)26(41)37(3)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,17,22,24H,6-9,14-15H2,1-3H3,(H,36,40)/t17-,22+,24-/m1/s1
InChIKeyARORRZNCPONOJX-OUPRXKBMSA-N
MW588.57 g/mol
LogP5.92
Rot. Bonds4

About (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 10175283) has the molecular formula C28H31F7N4O2 and a molecular weight of 588.57 g/mol. Its IUPAC name is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide
PubChem CID10175283
Molecular FormulaC28H31F7N4O2
Molecular Weight588.57 g/mol
Exact Mass588.23
IUPAC Name(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCNC(=O)C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N4O2/c1-16-10-21(29)4-5-23(16)24-14-22(38-9-7-36-25(40)15-38)6-8-39(24)26(41)37(3)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,17,22,24H,6-9,14-15H2,1-3H3,(H,36,40)/t17-,22+,24-/m1/s1
InChIKeyARORRZNCPONOJX-OUPRXKBMSA-N
XLogP5.92
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

Casopitant
CID 9917021
Vestipitant
CID 9832383
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
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide (CID 10175283) is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCNC(=O)C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is ARORRZNCPONOJX-OUPRXKBMSA-N. The full InChI is InChI=1S/C28H31F7N4O2/c1-16-10-21(29)4-5-23(16)24-14-22(38-9-7-36-25(40)15-38)6-8-39(24)26(41)37(3)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,17,22,24H,6-9,14-15H2,1-3H3,(H,36,40)/t17-,22+,24-/m1/s1.
What are the key properties of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide?
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 588.57 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(3-oxopiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 10175283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).