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

C25H27F4NO3 — CID 67216320

IUPAC2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(C3(C(C)C(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C25H27F4NO3/c1-4-16-5-7-17(8-6-16)21(14(2)25(27,28)29)22(31)30-20-13-18(9-10-19(20)26)24(11-12-24)15(3)23(32)33/h5-10,13-15,21H,4,11-12H2,1-3H3,(H,30,31)(H,32,33)/t14-,15?,21+/m1/s1
InChIKeyWNAZWPYPDJFHLY-PVPPDSJLSA-N
MW465.49 g/mol
LogP6.06
Rot. Bonds8

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

2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid (PubChem CID 67216320) has the molecular formula C25H27F4NO3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid
PubChem CID67216320
Molecular FormulaC25H27F4NO3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Name2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(C3(C(C)C(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C25H27F4NO3/c1-4-16-5-7-17(8-6-16)21(14(2)25(27,28)29)22(31)30-20-13-18(9-10-19(20)26)24(11-12-24)15(3)23(32)33/h5-10,13-15,21H,4,11-12H2,1-3H3,(H,30,31)(H,32,33)/t14-,15?,21+/m1/s1
InChIKeyWNAZWPYPDJFHLY-PVPPDSJLSA-N
XLogP6.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate
CID 76742044
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
CID 67215944
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
N-[3-(cyclopropylmethyl)phenyl]-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 67957766
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
CID 118091026
ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate
CID 58288383
1-[[3-[[(2S,3R)-2-(4-chlorocyclohexa-1,5-dien-1-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 163501229

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]propanoic acid?
The IUPAC name of 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid (CID 67216320) is 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic 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]propanoic acid?
The canonical SMILES for 2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid is CCc1ccc([C@@H](C(=O)Nc2cc(C3(C(C)C(=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]propanoic acid?
The InChIKey is WNAZWPYPDJFHLY-PVPPDSJLSA-N. The full InChI is InChI=1S/C25H27F4NO3/c1-4-16-5-7-17(8-6-16)21(14(2)25(27,28)29)22(31)30-20-13-18(9-10-19(20)26)24(11-12-24)15(3)23(32)33/h5-10,13-15,21H,4,11-12H2,1-3H3,(H,30,31)(H,32,33)/t14-,15?,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]propanoic acid?
2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid has a molecular weight of 465.49 g/mol, XLogP of 6.06, 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]propanoic acid is sourced from PubChem (CID 67216320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).