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

C27H28F7N3O3 — CID 57398784

IUPAC(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCC(=O)NCC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C27H28F7N3O3/c1-15-8-20(28)4-5-21(15)23-14-37(24(39)12-35-16(2)38)7-6-22(23)25(40)36(3)13-17-9-18(26(29,30)31)11-19(10-17)27(32,33)34/h4-5,8-11,22-23H,6-7,12-14H2,1-3H3,(H,35,38)/t22-,23+/m0/s1
InChIKeyLZKSSKWSKNLYAF-XZOQPEGZSA-N
MW575.53 g/mol
LogP4.90
Rot. Bonds6

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

(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 57398784) has the molecular formula C27H28F7N3O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
PubChem CID57398784
Molecular FormulaC27H28F7N3O3
Molecular Weight575.53 g/mol
Exact Mass575.20
IUPAC Name(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCC(=O)NCC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C27H28F7N3O3/c1-15-8-20(28)4-5-21(15)23-14-37(24(39)12-35-16(2)38)7-6-22(23)25(40)36(3)13-17-9-18(26(29,30)31)11-19(10-17)27(32,33)34/h4-5,8-11,22-23H,6-7,12-14H2,1-3H3,(H,35,38)/t22-,23+/m0/s1
InChIKeyLZKSSKWSKNLYAF-XZOQPEGZSA-N
XLogP4.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-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 (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (CID 57398784) is (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is CC(=O)NCC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is LZKSSKWSKNLYAF-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H28F7N3O3/c1-15-8-20(28)4-5-21(15)23-14-37(24(39)12-35-16(2)38)7-6-22(23)25(40)36(3)13-17-9-18(26(29,30)31)11-19(10-17)27(32,33)34/h4-5,8-11,22-23H,6-7,12-14H2,1-3H3,(H,35,38)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 57398784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).