2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid

C17H11ClF6N2O3 — CID 135182236

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(NCC(C(=O)O)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11ClF6N2O3/c18-12-5-8(16(19,20)21)6-25-13(12)10(15(28)29)7-26-14(27)9-3-1-2-4-11(9)17(22,23)24/h1-6,10H,7H2,(H,26,27)(H,28,29)
InChIKeyBRKYRNHXCDBMAD-UHFFFAOYSA-N
MW440.73 g/mol
LogP4.37
Rot. Bonds5

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 135182236) has the molecular formula C17H11ClF6N2O3 and a molecular weight of 440.73 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID135182236
Molecular FormulaC17H11ClF6N2O3
Molecular Weight440.73 g/mol
Exact Mass440.04
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(NCC(C(=O)O)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11ClF6N2O3/c18-12-5-8(16(19,20)21)6-25-13(12)10(15(28)29)7-26-14(27)9-3-1-2-4-11(9)17(22,23)24/h1-6,10H,7H2,(H,26,27)(H,28,29)
InChIKeyBRKYRNHXCDBMAD-UHFFFAOYSA-N
XLogP4.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.73
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
CID 142381958
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyethyl]-2-(trifluoromethyl)benzamide
CID 87667694
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide
CID 176908109
2-bromo-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(ethylamino)-3-oxopropyl]benzamide
CID 69342810
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide
CID 86732539
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 131736890
N-[(2Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 118071504
N-(2-chloro-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 107157383
N-[2,2-bis(furan-2-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 131701791
N-(2-chloro-4,4-dimethylpentyl)-2-(trifluoromethyl)benzamide
CID 107156990
2-(trifluoromethyl)-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide
CID 44602648

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 135182236) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid is O=C(NCC(C(=O)O)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is BRKYRNHXCDBMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF6N2O3/c18-12-5-8(16(19,20)21)6-25-13(12)10(15(28)29)7-26-14(27)9-3-1-2-4-11(9)17(22,23)24/h1-6,10H,7H2,(H,26,27)(H,28,29).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 440.73 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 135182236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).