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

C15H18F4N2O3S — CID 51956669

IUPAC(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C15H18F4N2O3S/c1-25(23,24)21-6-2-3-11(9-21)14(22)20-8-10-4-5-12(16)7-13(10)15(17,18)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyRRVMGZOMLQTFJZ-NSHDSACASA-N
MW382.38 g/mol
LogP2.13
Rot. Bonds4

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

(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 51956669) has the molecular formula C15H18F4N2O3S and a molecular weight of 382.38 g/mol. Its IUPAC name is (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID51956669
Molecular FormulaC15H18F4N2O3S
Molecular Weight382.38 g/mol
Exact Mass382.10
IUPAC Name(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C15H18F4N2O3S/c1-25(23,24)21-6-2-3-11(9-21)14(22)20-8-10-4-5-12(16)7-13(10)15(17,18)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyRRVMGZOMLQTFJZ-NSHDSACASA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 51956670
1-(benzenesulfonyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46485716
1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 166184399
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55962463
N-(2,5-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023400
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
N-(2,2-difluoro-3-hydroxypropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 104858019
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
N-(2,2-diphenylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 42939129

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 51956669) is (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is RRVMGZOMLQTFJZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F4N2O3S/c1-25(23,24)21-6-2-3-11(9-21)14(22)20-8-10-4-5-12(16)7-13(10)15(17,18)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,20,22)/t11-/m0/s1.
What are the key properties of (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 382.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51956669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).