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

C27H29F7N2O3 — CID 89135166

IUPAC(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1C[C@H](C(=O)C(C)O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O3/c1-14-9-21(28)5-6-22(14)23-12-17(24(38)16(3)37)7-8-36(23)25(39)35(4)15(2)18-10-19(26(29,30)31)13-20(11-18)27(32,33)34/h5-6,9-11,13,15-17,23,37H,7-8,12H2,1-4H3/t15-,16?,17+,23-/m0/s1
InChIKeyRAIOZKDNPJOJQI-OOLYRQHXSA-N
MW562.53 g/mol
LogP6.69
Rot. Bonds5

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

(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide (PubChem CID 89135166) has the molecular formula C27H29F7N2O3 and a molecular weight of 562.53 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
PubChem CID89135166
Molecular FormulaC27H29F7N2O3
Molecular Weight562.53 g/mol
Exact Mass562.21
IUPAC Name(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1C[C@H](C(=O)C(C)O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O3/c1-14-9-21(28)5-6-22(14)23-12-17(24(38)16(3)37)7-8-36(23)25(39)35(4)15(2)18-10-19(26(29,30)31)13-20(11-18)27(32,33)34/h5-6,9-11,13,15-17,23,37H,7-8,12H2,1-4H3/t15-,16?,17+,23-/m0/s1
InChIKeyRAIOZKDNPJOJQI-OOLYRQHXSA-N
XLogP6.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide (CID 89135166) is (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@@H]1C[C@H](C(=O)C(C)O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is RAIOZKDNPJOJQI-OOLYRQHXSA-N. The full InChI is InChI=1S/C27H29F7N2O3/c1-14-9-21(28)5-6-22(14)23-12-17(24(38)16(3)37)7-8-36(23)25(39)35(4)15(2)18-10-19(26(29,30)31)13-20(11-18)27(32,33)34/h5-6,9-11,13,15-17,23,37H,7-8,12H2,1-4H3/t15-,16?,17+,23-/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide?
(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 562.53 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 89135166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).