(3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

C27H27F3N4O4S — CID 134306463

IUPAC(3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)C1
InChIInChI=1S/C27H27F3N4O4S/c1-26(25(35)36)14-5-15-34(16-26)22-8-4-9-23(32-22)39(37,38)33-21-13-12-20(27(28,29)30)24(31-21)19-7-3-2-6-18(19)17-10-11-17/h2-4,6-9,12-13,17H,5,10-11,14-16H2,1H3,(H,31,33)(H,35,36)/t26-/m0/s1
InChIKeyHIHSCQZHFHAIEP-SANMLTNESA-N
MW560.60 g/mol
LogP5.53
Rot. Bonds7

About (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

(3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 134306463) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID134306463
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC Name(3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)C1
InChIInChI=1S/C27H27F3N4O4S/c1-26(25(35)36)14-5-15-34(16-26)22-8-4-9-23(32-22)39(37,38)33-21-13-12-20(27(28,29)30)24(31-21)19-7-3-2-6-18(19)17-10-11-17/h2-4,6-9,12-13,17H,5,10-11,14-16H2,1H3,(H,31,33)(H,35,36)/t26-/m0/s1
InChIKeyHIHSCQZHFHAIEP-SANMLTNESA-N
XLogP5.53
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (CID 134306463) is (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is C[C@]1(C(=O)O)CCCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)C1.
What is the InChIKey of (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is HIHSCQZHFHAIEP-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-26(25(35)36)14-5-15-34(16-26)22-8-4-9-23(32-22)39(37,38)33-21-13-12-20(27(28,29)30)24(31-21)19-7-3-2-6-18(19)17-10-11-17/h2-4,6-9,12-13,17H,5,10-11,14-16H2,1H3,(H,31,33)(H,35,36)/t26-/m0/s1.
What are the key properties of (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
(3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 560.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134306463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).