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

C22H15F6N3O3 — CID 123726720

IUPAC6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCc1ccnc(C(NC(=O)c2ccc(C(=O)O)cn2)c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C22H15F6N3O3/c1-11-8-9-29-18(16(11)22(26,27)28)17(12-2-5-14(6-3-12)21(23,24)25)31-19(32)15-7-4-13(10-30-15)20(33)34/h2-10,17H,1H3,(H,31,32)(H,33,34)
InChIKeyIZKLTDKHEXDZNS-UHFFFAOYSA-N
MW483.37 g/mol
LogP5.04
Rot. Bonds5

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

6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 123726720) has the molecular formula C22H15F6N3O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID123726720
Molecular FormulaC22H15F6N3O3
Molecular Weight483.37 g/mol
Exact Mass483.10
IUPAC Name6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCc1ccnc(C(NC(=O)c2ccc(C(=O)O)cn2)c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C22H15F6N3O3/c1-11-8-9-29-18(16(11)22(26,27)28)17(12-2-5-14(6-3-12)21(23,24)25)31-19(32)15-7-4-13(10-30-15)20(33)34/h2-10,17H,1H3,(H,31,32)(H,33,34)
InChIKeyIZKLTDKHEXDZNS-UHFFFAOYSA-N
XLogP5.04
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide
CID 89310600
4-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 123503906
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpyridine-4-carboxamide
CID 71144025
4-chloro-N-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 56679470
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572
4-chloro-N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71144078
6-[1-(furan-2-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 43429242
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-(methanesulfonamido)benzamide
CID 71144622
N-but-3-yn-2-yl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114389784
6-(1-thiophen-3-ylethylcarbamoyl)pyridine-3-carboxylic acid
CID 62845141
ethyl 2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
CID 115593424
N-benzhydryl-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673707

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 123726720) is 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid is Cc1ccnc(C(NC(=O)c2ccc(C(=O)O)cn2)c2ccc(C(F)(F)F)cc2)c1C(F)(F)F.
What is the InChIKey of 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is IZKLTDKHEXDZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O3/c1-11-8-9-29-18(16(11)22(26,27)28)17(12-2-5-14(6-3-12)21(23,24)25)31-19(32)15-7-4-13(10-30-15)20(33)34/h2-10,17H,1H3,(H,31,32)(H,33,34).
What are the key properties of 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 483.37 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123726720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).