2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid

C24H25F4NO3 — CID 58288245

IUPAC2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(C3(CC(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C24H25F4NO3/c1-3-15-4-6-16(7-5-15)21(14(2)24(26,27)28)22(32)29-19-12-17(8-9-18(19)25)23(10-11-23)13-20(30)31/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,29,32)(H,30,31)/t14-,21+/m1/s1
InChIKeyVEQYQYXOIKLBLQ-SZNDQCEHSA-N
MW451.46 g/mol
LogP5.82
Rot. Bonds8

About 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid

2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid (PubChem CID 58288245) has the molecular formula C24H25F4NO3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid
PubChem CID58288245
Molecular FormulaC24H25F4NO3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(C3(CC(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C24H25F4NO3/c1-3-15-4-6-16(7-5-15)21(14(2)24(26,27)28)22(32)29-19-12-17(8-9-18(19)25)23(10-11-23)13-20(30)31/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,29,32)(H,30,31)/t14-,21+/m1/s1
InChIKeyVEQYQYXOIKLBLQ-SZNDQCEHSA-N
XLogP5.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid (CID 58288245) is 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid is CCc1ccc([C@@H](C(=O)Nc2cc(C3(CC(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid?
The InChIKey is VEQYQYXOIKLBLQ-SZNDQCEHSA-N. The full InChI is InChI=1S/C24H25F4NO3/c1-3-15-4-6-16(7-5-15)21(14(2)24(26,27)28)22(32)29-19-12-17(8-9-18(19)25)23(10-11-23)13-20(30)31/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,29,32)(H,30,31)/t14-,21+/m1/s1.
What are the key properties of 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid?
2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid has a molecular weight of 451.46 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 58288245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).