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

C30H33F7N4O3 — CID 118753500

IUPAC(2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1=O
InChIInChI=1S/C30H33F7N4O3/c1-17-11-23(31)5-6-25(17)26-15-24(39-9-10-40(19(3)42)27(43)16-39)7-8-41(26)28(44)38(4)18(2)20-12-21(29(32,33)34)14-22(13-20)30(35,36)37/h5-6,11-14,18,24,26H,7-10,15-16H2,1-4H3/t18-,24+,26-/m1/s1
InChIKeyGWLYARJRVIELKT-VLGQDORFSA-N
MW630.61 g/mol
LogP6.18
Rot. Bonds4

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

(2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 118753500) has the molecular formula C30H33F7N4O3 and a molecular weight of 630.61 g/mol. Its IUPAC name is (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
PubChem CID118753500
Molecular FormulaC30H33F7N4O3
Molecular Weight630.61 g/mol
Exact Mass630.24
IUPAC Name(2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1=O
InChIInChI=1S/C30H33F7N4O3/c1-17-11-23(31)5-6-25(17)26-15-24(39-9-10-40(19(3)42)27(43)16-39)7-8-41(26)28(44)38(4)18(2)20-12-21(29(32,33)34)14-22(13-20)30(35,36)37/h5-6,11-14,18,24,26H,7-10,15-16H2,1-4H3/t18-,24+,26-/m1/s1
InChIKeyGWLYARJRVIELKT-VLGQDORFSA-N
XLogP6.18
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-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-[[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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 118753500) is (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1=O.
What is the InChIKey of (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is GWLYARJRVIELKT-VLGQDORFSA-N. The full InChI is InChI=1S/C30H33F7N4O3/c1-17-11-23(31)5-6-25(17)26-15-24(39-9-10-40(19(3)42)27(43)16-39)7-8-41(26)28(44)38(4)18(2)20-12-21(29(32,33)34)14-22(13-20)30(35,36)37/h5-6,11-14,18,24,26H,7-10,15-16H2,1-4H3/t18-,24+,26-/m1/s1.
What are the key properties of (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
(2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 630.61 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(4-acetyl-3-oxopiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 118753500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).