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

C27H31F7N2O3S — CID 87763291

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(S(=O)(=O)CC(C)C)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F7N2O3S/c1-16(2)15-40(38,39)36-8-7-23(24(14-36)22-6-5-21(28)9-17(22)3)25(37)35(4)13-18-10-19(26(29,30)31)12-20(11-18)27(32,33)34/h5-6,9-12,16,23-24H,7-8,13-15H2,1-4H3/t23-,24+/m1/s1
InChIKeyXCLHTNHTXSYAHV-RPWUZVMVSA-N
MW596.61 g/mol
LogP6.22
Rot. Bonds7

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide (PubChem CID 87763291) has the molecular formula C27H31F7N2O3S and a molecular weight of 596.61 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide
PubChem CID87763291
Molecular FormulaC27H31F7N2O3S
Molecular Weight596.61 g/mol
Exact Mass596.19
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(S(=O)(=O)CC(C)C)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F7N2O3S/c1-16(2)15-40(38,39)36-8-7-23(24(14-36)22-6-5-21(28)9-17(22)3)25(37)35(4)13-18-10-19(26(29,30)31)12-20(11-18)27(32,33)34/h5-6,9-12,16,23-24H,7-8,13-15H2,1-4H3/t23-,24+/m1/s1
InChIKeyXCLHTNHTXSYAHV-RPWUZVMVSA-N
XLogP6.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide (CID 87763291) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(S(=O)(=O)CC(C)C)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide?
The InChIKey is XCLHTNHTXSYAHV-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H31F7N2O3S/c1-16(2)15-40(38,39)36-8-7-23(24(14-36)22-6-5-21(28)9-17(22)3)25(37)35(4)13-18-10-19(26(29,30)31)12-20(11-18)27(32,33)34/h5-6,9-12,16,23-24H,7-8,13-15H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide has a molecular weight of 596.61 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 87763291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).