2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid

C26H31F4NO3 — CID 67215944

IUPAC2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(CC(C(=O)O)C(C)(C)C)ccc2F)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C26H31F4NO3/c1-6-16-7-10-18(11-8-16)22(15(2)26(28,29)30)23(32)31-21-14-17(9-12-20(21)27)13-19(24(33)34)25(3,4)5/h7-12,14-15,19,22H,6,13H2,1-5H3,(H,31,32)(H,33,34)/t15-,19?,22+/m1/s1
InChIKeyBPYLXGCHJFUKJV-KKKMTZTLSA-N
MW481.53 g/mol
LogP6.60
Rot. Bonds8

About 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid

2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid (PubChem CID 67215944) has the molecular formula C26H31F4NO3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
PubChem CID67215944
Molecular FormulaC26H31F4NO3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
SMILESCCc1ccc([C@@H](C(=O)Nc2cc(CC(C(=O)O)C(C)(C)C)ccc2F)[C@@H](C)C(F)(F)F)cc1
InChIInChI=1S/C26H31F4NO3/c1-6-16-7-10-18(11-8-16)22(15(2)26(28,29)30)23(32)31-21-14-17(9-12-20(21)27)13-19(24(33)34)25(3,4)5/h7-12,14-15,19,22H,6,13H2,1-5H3,(H,31,32)(H,33,34)/t15-,19?,22+/m1/s1
InChIKeyBPYLXGCHJFUKJV-KKKMTZTLSA-N
XLogP6.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid
CID 67216320
2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
CID 67216026
methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate
CID 76742044
(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
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
CID 123977685
ethane;2-[(4-ethylphenyl)methyl]-3,3-dimethylbutanoic acid
CID 171834500
N-[3-(cyclopropylmethyl)phenyl]-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 67957766
carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
CID 118091026

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid (CID 67215944) is 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid is CCc1ccc([C@@H](C(=O)Nc2cc(CC(C(=O)O)C(C)(C)C)ccc2F)[C@@H](C)C(F)(F)F)cc1.
What is the InChIKey of 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid?
The InChIKey is BPYLXGCHJFUKJV-KKKMTZTLSA-N. The full InChI is InChI=1S/C26H31F4NO3/c1-6-16-7-10-18(11-8-16)22(15(2)26(28,29)30)23(32)31-21-14-17(9-12-20(21)27)13-19(24(33)34)25(3,4)5/h7-12,14-15,19,22H,6,13H2,1-5H3,(H,31,32)(H,33,34)/t15-,19?,22+/m1/s1.
What are the key properties of 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid?
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid has a molecular weight of 481.53 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67215944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).