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

C24H25F7N2O3S — CID 16757505

IUPAC(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CN(S(C)(=O)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N2O3S/c1-14-8-18(25)4-5-19(14)21-13-33(37(3,35)36)7-6-20(21)22(34)32(2)12-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,20-21H,6-7,12-13H2,1-3H3/t20-,21+/m0/s1
InChIKeyHOMQIUIICKUSRW-LEWJYISDSA-N
MW554.53 g/mol
LogP5.20
Rot. Bonds5

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

(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 16757505) has the molecular formula C24H25F7N2O3S and a molecular weight of 554.53 g/mol. Its IUPAC name is (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID16757505
Molecular FormulaC24H25F7N2O3S
Molecular Weight554.53 g/mol
Exact Mass554.15
IUPAC Name(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CN(S(C)(=O)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F7N2O3S/c1-14-8-18(25)4-5-19(14)21-13-33(37(3,35)36)7-6-20(21)22(34)32(2)12-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,20-21H,6-7,12-13H2,1-3H3/t20-,21+/m0/s1
InChIKeyHOMQIUIICKUSRW-LEWJYISDSA-N
XLogP5.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide (CID 16757505) is (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-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-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@H]1CN(S(C)(=O)=O)CC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is HOMQIUIICKUSRW-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25F7N2O3S/c1-14-8-18(25)4-5-19(14)21-13-33(37(3,35)36)7-6-20(21)22(34)32(2)12-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,20-21H,6-7,12-13H2,1-3H3/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-methylsulfonylpiperidine-4-carboxamide?
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 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-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16757505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).