4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid

C18H15Cl2F3N2O3 — CID 67658219

IUPAC4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C18H15Cl2F3N2O3/c1-9(4-15(26)27)7-25-17(28)12-5-10(2-3-13(12)19)16-14(20)6-11(8-24-16)18(21,22)23/h2-3,5-6,8-9H,4,7H2,1H3,(H,25,28)(H,26,27)
InChIKeyRGDAVAAIXRDJFW-UHFFFAOYSA-N
MW435.23 g/mol
LogP4.91
Rot. Bonds6

About 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid

4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 67658219) has the molecular formula C18H15Cl2F3N2O3 and a molecular weight of 435.23 g/mol. Its IUPAC name is 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID67658219
Molecular FormulaC18H15Cl2F3N2O3
Molecular Weight435.23 g/mol
Exact Mass434.04
IUPAC Name4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C18H15Cl2F3N2O3/c1-9(4-15(26)27)7-25-17(28)12-5-10(2-3-13(12)19)16-14(20)6-11(8-24-16)18(21,22)23/h2-3,5-6,8-9H,4,7H2,1H3,(H,25,28)(H,26,27)
InChIKeyRGDAVAAIXRDJFW-UHFFFAOYSA-N
XLogP4.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl chloride
CID 19068751
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethoxy-2-oxoacetamide
CID 152542515
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate
CID 67658414
4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 114037038
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid
CID 120537018
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 135182236
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid
CID 62825663
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyethyl]-2-(trifluoromethyl)benzamide
CID 87667694

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid (CID 67658219) is 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid is CC(CNC(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl)CC(=O)O.
What is the InChIKey of 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is RGDAVAAIXRDJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O3/c1-9(4-15(26)27)7-25-17(28)12-5-10(2-3-13(12)19)16-14(20)6-11(8-24-16)18(21,22)23/h2-3,5-6,8-9H,4,7H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 435.23 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67658219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).