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

C28H33F7N4O — CID 86590817

IUPAC(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCNCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F7N4O/c1-17-12-22(29)4-5-24(17)25-16-23(38-10-7-36-8-11-38)6-9-39(25)26(40)37(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h4-5,12-15,18,23,25,36H,6-11,16H2,1-3H3/t18-,23+,25-/m1/s1
InChIKeyKHKOMWZXMSNXCQ-FMNCTDSISA-N
MW574.59 g/mol
LogP6.40
Rot. Bonds4

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

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylpiperidine-1-carboxamide (PubChem CID 86590817) has the molecular formula C28H33F7N4O and a molecular weight of 574.59 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-piperazin-1-ylpiperidine-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-piperazin-1-ylpiperidine-1-carboxamide
PubChem CID86590817
Molecular FormulaC28H33F7N4O
Molecular Weight574.59 g/mol
Exact Mass574.25
IUPAC Name(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCNCC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F7N4O/c1-17-12-22(29)4-5-24(17)25-16-23(38-10-7-36-8-11-38)6-9-39(25)26(40)37(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h4-5,12-15,18,23,25,36H,6-11,16H2,1-3H3/t18-,23+,25-/m1/s1
InChIKeyKHKOMWZXMSNXCQ-FMNCTDSISA-N
XLogP6.40
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Casopitant
CID 9917021
Vestipitant
CID 9832383
Vestipitant Mesylate
CID 24969622
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
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
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
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
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51002992

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-piperazin-1-ylpiperidine-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-piperazin-1-ylpiperidine-1-carboxamide (CID 86590817) is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylpiperidine-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-piperazin-1-ylpiperidine-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-piperazin-1-ylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCNCC2)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-piperazin-1-ylpiperidine-1-carboxamide?
The InChIKey is KHKOMWZXMSNXCQ-FMNCTDSISA-N. The full InChI is InChI=1S/C28H33F7N4O/c1-17-12-22(29)4-5-24(17)25-16-23(38-10-7-36-8-11-38)6-9-39(25)26(40)37(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h4-5,12-15,18,23,25,36H,6-11,16H2,1-3H3/t18-,23+,25-/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-piperazin-1-ylpiperidine-1-carboxamide?
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylpiperidine-1-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 6.40, 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-piperazin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 86590817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).