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

C21H13F6N3O3 — CID 89310749

IUPAC5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)14-5-3-11(4-6-14)16(17-15(21(25,26)27)2-1-7-29-17)30-18(31)12-8-13(19(32)33)10-28-9-12/h1-10,16H,(H,30,31)(H,32,33)/t16-/m0/s1
InChIKeyHHHXTJLWQHICOT-INIZCTEOSA-N
MW469.34 g/mol
LogP4.73
Rot. Bonds5

About 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid

5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 89310749) has the molecular formula C21H13F6N3O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID89310749
Molecular FormulaC21H13F6N3O3
Molecular Weight469.34 g/mol
Exact Mass469.09
IUPAC Name5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)14-5-3-11(4-6-14)16(17-15(21(25,26)27)2-1-7-29-17)30-18(31)12-8-13(19(32)33)10-28-9-12/h1-10,16H,(H,30,31)(H,32,33)/t16-/m0/s1
InChIKeyHHHXTJLWQHICOT-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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Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 89310749) is 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1.
What is the InChIKey of 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is HHHXTJLWQHICOT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H13F6N3O3/c22-20(23,24)14-5-3-11(4-6-14)16(17-15(21(25,26)27)2-1-7-29-17)30-18(31)12-8-13(19(32)33)10-28-9-12/h1-10,16H,(H,30,31)(H,32,33)/t16-/m0/s1.
What are the key properties of 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid?
5-[[(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 5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 89310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).