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

C26H26F7N3O3 — CID 57398785

IUPAC(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide
SMILESCNC(=O)C(=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/C26H26F7N3O3/c1-14-8-18(27)4-5-19(14)21-13-36(24(39)22(37)34-2)7-6-20(21)23(38)35(3)12-15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h4-5,8-11,20-21H,6-7,12-13H2,1-3H3,(H,34,37)/t20-,21+/m0/s1
InChIKeyMEXMPBWDLRCQRU-LEWJYISDSA-N
MW561.50 g/mol
LogP4.51
Rot. Bonds4

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

(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide (PubChem CID 57398785) has the molecular formula C26H26F7N3O3 and a molecular weight of 561.50 g/mol. Its IUPAC name is (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide
PubChem CID57398785
Molecular FormulaC26H26F7N3O3
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC Name(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide
SMILESCNC(=O)C(=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/C26H26F7N3O3/c1-14-8-18(27)4-5-19(14)21-13-36(24(39)22(37)34-2)7-6-20(21)23(38)35(3)12-15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h4-5,8-11,20-21H,6-7,12-13H2,1-3H3,(H,34,37)/t20-,21+/m0/s1
InChIKeyMEXMPBWDLRCQRU-LEWJYISDSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide (CID 57398785) is (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide is CNC(=O)C(=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)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide?
The InChIKey is MEXMPBWDLRCQRU-LEWJYISDSA-N. The full InChI is InChI=1S/C26H26F7N3O3/c1-14-8-18(27)4-5-19(14)21-13-36(24(39)22(37)34-2)7-6-20(21)23(38)35(3)12-15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h4-5,8-11,20-21H,6-7,12-13H2,1-3H3,(H,34,37)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide?
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[2-(methylamino)-2-oxoacetyl]piperidine-4-carboxamide is sourced from PubChem (CID 57398785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).