4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid

C19H17ClF3NO4 — CID 155128047

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17ClF3NO4/c20-15-10-12(6-8-14(15)19(21,22)23)7-9-16(17(25)26)24-18(27)28-11-13-4-2-1-3-5-13/h1-6,8,10,16H,7,9,11H2,(H,24,27)(H,25,26)
InChIKeyZDUVEZAHCDVWLU-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.67
Rot. Bonds7

About 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 155128047) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID155128047
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17ClF3NO4/c20-15-10-12(6-8-14(15)19(21,22)23)7-9-16(17(25)26)24-18(27)28-11-13-4-2-1-3-5-13/h1-6,8,10,16H,7,9,11H2,(H,24,27)(H,25,26)
InChIKeyZDUVEZAHCDVWLU-UHFFFAOYSA-N
XLogP4.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 155128047) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(NC(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is ZDUVEZAHCDVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c20-15-10-12(6-8-14(15)19(21,22)23)7-9-16(17(25)26)24-18(27)28-11-13-4-2-1-3-5-13/h1-6,8,10,16H,7,9,11H2,(H,24,27)(H,25,26).
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 415.80 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 155128047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).