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

C21H15F4N3O3 — CID 90225729

IUPAC6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)nc1
InChIInChI=1S/C21H15F4N3O3/c22-10-12-3-5-13(6-4-12)17(18-15(21(23,24)25)2-1-9-26-18)28-19(29)16-8-7-14(11-27-16)20(30)31/h1-9,11,17H,10H2,(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyLECCNWFHGKAQJI-KRWDZBQOSA-N
MW433.36 g/mol
LogP4.18
Rot. Bonds6

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

6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 90225729) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID90225729
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)nc1
InChIInChI=1S/C21H15F4N3O3/c22-10-12-3-5-13(6-4-12)17(18-15(21(23,24)25)2-1-9-26-18)28-19(29)16-8-7-14(11-27-16)20(30)31/h1-9,11,17H,10H2,(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyLECCNWFHGKAQJI-KRWDZBQOSA-N
XLogP4.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 90225729) is 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)nc1.
What is the InChIKey of 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is LECCNWFHGKAQJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c22-10-12-3-5-13(6-4-12)17(18-15(21(23,24)25)2-1-9-26-18)28-19(29)16-8-7-14(11-27-16)20(30)31/h1-9,11,17H,10H2,(H,28,29)(H,30,31)/t17-/m0/s1.
What are the key properties of 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 433.36 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 90225729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).