6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid

C21H13F6N3O3 — CID 86687975

IUPAC6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)13-6-3-11(4-7-13)16(17-14(21(25,26)27)2-1-9-28-17)30-18(31)15-8-5-12(10-29-15)19(32)33/h1-10,16H,(H,30,31)(H,32,33)/t16-/m0/s1
InChIKeyIBKJTCAKTVORBE-INIZCTEOSA-N
MW469.34 g/mol
LogP4.73
Rot. Bonds5

About 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid

6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 86687975) has the molecular formula C21H13F6N3O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID86687975
Molecular FormulaC21H13F6N3O3
Molecular Weight469.34 g/mol
Exact Mass469.09
IUPAC Name6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)13-6-3-11(4-7-13)16(17-14(21(25,26)27)2-1-9-28-17)30-18(31)15-8-5-12(10-29-15)19(32)33/h1-10,16H,(H,30,31)(H,32,33)/t16-/m0/s1
InChIKeyIBKJTCAKTVORBE-INIZCTEOSA-N
XLogP4.73
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Amg 333
CID 71144018
(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]pyridine-3-carboxamide
CID 89310614
2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]pyridine-3-carboxylic acid
CID 132055344
6-(Methylcarbamoyl)pyridine-3-carboxylic acid
CID 15185418
4-(Pyridine-2-amido)benzoic acid
CID 16770258
2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyridin-2-yl]pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 76317452
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 145969294

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 86687975) is 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1.
What is the InChIKey of 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is IBKJTCAKTVORBE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H13F6N3O3/c22-20(23,24)13-6-3-11(4-7-13)16(17-14(21(25,26)27)2-1-9-28-17)30-18(31)15-8-5-12(10-29-15)19(32)33/h1-10,16H,(H,30,31)(H,32,33)/t16-/m0/s1.
What are the key properties of 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 469.34 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 86687975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).