2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid

C16H10F6N2O4 — CID 164606147

IUPAC2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1cccc([C@H](O)C(F)(F)F)n1
InChIInChI=1S/C16H10F6N2O4/c17-15(18,19)7-4-5-8(9(6-7)14(27)28)13(26)24-11-3-1-2-10(23-11)12(25)16(20,21)22/h1-6,12,25H,(H,27,28)(H,23,24,26)/t12-/m0/s1
InChIKeyJPTSFWOGXTXTQX-LBPRGKRZSA-N
MW408.25 g/mol
LogP3.65
Rot. Bonds4

About 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid

2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 164606147) has the molecular formula C16H10F6N2O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID164606147
Molecular FormulaC16H10F6N2O4
Molecular Weight408.25 g/mol
Exact Mass408.05
IUPAC Name2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1cccc([C@H](O)C(F)(F)F)n1
InChIInChI=1S/C16H10F6N2O4/c17-15(18,19)7-4-5-8(9(6-7)14(27)28)13(26)24-11-3-1-2-10(23-11)12(25)16(20,21)22/h1-6,12,25H,(H,27,28)(H,23,24,26)/t12-/m0/s1
InChIKeyJPTSFWOGXTXTQX-LBPRGKRZSA-N
XLogP3.65
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 164606147) is 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1cccc([C@H](O)C(F)(F)F)n1.
What is the InChIKey of 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is JPTSFWOGXTXTQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H10F6N2O4/c17-15(18,19)7-4-5-8(9(6-7)14(27)28)13(26)24-11-3-1-2-10(23-11)12(25)16(20,21)22/h1-6,12,25H,(H,27,28)(H,23,24,26)/t12-/m0/s1.
What are the key properties of 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 408.25 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164606147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).