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

C27H31F7N2O3S — CID 11376835

IUPAC(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](S(=O)CC(C)(C)O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F7N2O3S/c1-16-9-20(28)5-6-22(16)23-13-21(40(39)15-25(2,3)38)7-8-36(23)24(37)35(4)14-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h5-6,9-12,21,23,38H,7-8,13-15H2,1-4H3/t21-,23+,40?/m0/s1
InChIKeyRVNJXTPAIYXWPL-KNJXQUDPSA-N
MW596.61 g/mol
LogP6.45
Rot. Bonds6

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide (PubChem CID 11376835) has the molecular formula C27H31F7N2O3S and a molecular weight of 596.61 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide
PubChem CID11376835
Molecular FormulaC27H31F7N2O3S
Molecular Weight596.61 g/mol
Exact Mass596.19
IUPAC Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](S(=O)CC(C)(C)O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F7N2O3S/c1-16-9-20(28)5-6-22(16)23-13-21(40(39)15-25(2,3)38)7-8-36(23)24(37)35(4)14-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h5-6,9-12,21,23,38H,7-8,13-15H2,1-4H3/t21-,23+,40?/m0/s1
InChIKeyRVNJXTPAIYXWPL-KNJXQUDPSA-N
XLogP6.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide (CID 11376835) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](S(=O)CC(C)(C)O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide?
The InChIKey is RVNJXTPAIYXWPL-KNJXQUDPSA-N. The full InChI is InChI=1S/C27H31F7N2O3S/c1-16-9-20(28)5-6-22(16)23-13-21(40(39)15-25(2,3)38)7-8-36(23)24(37)35(4)14-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h5-6,9-12,21,23,38H,7-8,13-15H2,1-4H3/t21-,23+,40?/m0/s1.
What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide?
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide has a molecular weight of 596.61 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxy-2-methylpropyl)sulfinyl-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 11376835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).