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

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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).