(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid

C16H16F6N2O5S — CID 141151140

IUPAC(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CC[C@@H]1C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O5S/c1-8-7-24(14(26)27)3-2-12(8)13(25)23-30(28,29)11-5-9(15(17,18)19)4-10(6-11)16(20,21)22/h4-6,8,12H,2-3,7H2,1H3,(H,23,25)(H,26,27)/t8-,12+/m1/s1
InChIKeyTZNOIZAKGIVWLK-PELKAZGASA-N
MW462.37 g/mol
LogP3.17
Rot. Bonds3

About (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid

(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid (PubChem CID 141151140) has the molecular formula C16H16F6N2O5S and a molecular weight of 462.37 g/mol. Its IUPAC name is (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid
PubChem CID141151140
Molecular FormulaC16H16F6N2O5S
Molecular Weight462.37 g/mol
Exact Mass462.07
IUPAC Name(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CC[C@@H]1C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O5S/c1-8-7-24(14(26)27)3-2-12(8)13(25)23-30(28,29)11-5-9(15(17,18)19)4-10(6-11)16(20,21)22/h4-6,8,12H,2-3,7H2,1H3,(H,23,25)(H,26,27)/t8-,12+/m1/s1
InChIKeyTZNOIZAKGIVWLK-PELKAZGASA-N
XLogP3.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate
CID 10187779
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 91162502
4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
CID 87626821
(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
CID 87626763
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
trans-(1S,2S)-2-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-yl]cyclohexane-1-carboxamide
CID 134452329
1-[1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 154848078
N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 8716782
N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 4669272

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid (CID 141151140) is (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)CC[C@@H]1C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is TZNOIZAKGIVWLK-PELKAZGASA-N. The full InChI is InChI=1S/C16H16F6N2O5S/c1-8-7-24(14(26)27)3-2-12(8)13(25)23-30(28,29)11-5-9(15(17,18)19)4-10(6-11)16(20,21)22/h4-6,8,12H,2-3,7H2,1H3,(H,23,25)(H,26,27)/t8-,12+/m1/s1.
What are the key properties of (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid?
(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 462.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 141151140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).