(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

C27H24F3N3O3 — CID 25008421

IUPAC(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C27H24F3N3O3/c1-26(31,14-24(34)35)25-32-15-22(33-25)20-11-12-23(21(13-20)27(28,29)30)36-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,31H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
InChIKeyFDNAXNKZGRCNLU-SANMLTNESA-N
MW495.50 g/mol
LogP5.99
Rot. Bonds8

About (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (PubChem CID 25008421) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
PubChem CID25008421
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESC[C@](N)(CC(=O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C27H24F3N3O3/c1-26(31,14-24(34)35)25-32-15-22(33-25)20-11-12-23(21(13-20)27(28,29)30)36-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,31H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
InChIKeyFDNAXNKZGRCNLU-SANMLTNESA-N
XLogP5.99
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (CID 25008421) is (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is C[C@](N)(CC(=O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.
What is the InChIKey of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The InChIKey is FDNAXNKZGRCNLU-SANMLTNESA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-26(31,14-24(34)35)25-32-15-22(33-25)20-11-12-23(21(13-20)27(28,29)30)36-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,31H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid has a molecular weight of 495.50 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is sourced from PubChem (CID 25008421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).