(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid

C17H20ClF3N2O6S — CID 25489281

IUPAC(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C17H20ClF3N2O6S/c1-9(24)14(16(26)27)22-15(25)10-4-6-23(7-5-10)30(28,29)11-2-3-13(18)12(8-11)17(19,20)21/h2-3,8-10,14,24H,4-7H2,1H3,(H,22,25)(H,26,27)/t9-,14+/m1/s1
InChIKeyLPMMFLLUYCTOOZ-OTYXRUKQSA-N
MW472.87 g/mol
LogP1.71
Rot. Bonds6

About (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 25489281) has the molecular formula C17H20ClF3N2O6S and a molecular weight of 472.87 g/mol. Its IUPAC name is (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID25489281
Molecular FormulaC17H20ClF3N2O6S
Molecular Weight472.87 g/mol
Exact Mass472.07
IUPAC Name(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C17H20ClF3N2O6S/c1-9(24)14(16(26)27)22-15(25)10-4-6-23(7-5-10)30(28,29)11-2-3-13(18)12(8-11)17(19,20)21/h2-3,8-10,14,24H,4-7H2,1H3,(H,22,25)(H,26,27)/t9-,14+/m1/s1
InChIKeyLPMMFLLUYCTOOZ-OTYXRUKQSA-N
XLogP1.71
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823088
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-cyclopropyl-N-propan-2-ylpiperidine-4-carboxamide
CID 112816964
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27447398
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 26085814
[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46622031
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2-fluoro-4-methylphenyl)piperidine-4-carboxamide
CID 26717687
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 26578999
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 55754022
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963008
N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
CID 26870754
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 25489281) is (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LPMMFLLUYCTOOZ-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H20ClF3N2O6S/c1-9(24)14(16(26)27)22-15(25)10-4-6-23(7-5-10)30(28,29)11-2-3-13(18)12(8-11)17(19,20)21/h2-3,8-10,14,24H,4-7H2,1H3,(H,22,25)(H,26,27)/t9-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 472.87 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 25489281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).