methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate

C25H27F4NO3 — CID 76742044

IUPACmethyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate
SMILESCCc1ccc(C(C(=O)Nc2cc(C3(CC(=O)OC)CC3)ccc2F)C(C)C(F)(F)F)cc1
InChIInChI=1S/C25H27F4NO3/c1-4-16-5-7-17(8-6-16)22(15(2)25(27,28)29)23(32)30-20-13-18(9-10-19(20)26)24(11-12-24)14-21(31)33-3/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,30,32)
InChIKeyYXALVZPLKNUNQV-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.90
Rot. Bonds8

About methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate

methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate (PubChem CID 76742044) has the molecular formula C25H27F4NO3 and a molecular weight of 465.49 g/mol. Its IUPAC name is methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate
PubChem CID76742044
Molecular FormulaC25H27F4NO3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Namemethyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate
SMILESCCc1ccc(C(C(=O)Nc2cc(C3(CC(=O)OC)CC3)ccc2F)C(C)C(F)(F)F)cc1
InChIInChI=1S/C25H27F4NO3/c1-4-16-5-7-17(8-6-16)22(15(2)25(27,28)29)23(32)30-20-13-18(9-10-19(20)26)24(11-12-24)14-21(31)33-3/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,30,32)
InChIKeyYXALVZPLKNUNQV-UHFFFAOYSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate with MolForge

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Related Compounds

2-[1-[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]propanoic acid
CID 67216320
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
CID 67215944
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
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
(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
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
(2S,3R)-N-[5-[(1-tert-butylcyclopropyl)-ethoxymethyl]-2-chlorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 123377365
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate (CID 76742044) is methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate is CCc1ccc(C(C(=O)Nc2cc(C3(CC(=O)OC)CC3)ccc2F)C(C)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate?
The InChIKey is YXALVZPLKNUNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO3/c1-4-16-5-7-17(8-6-16)22(15(2)25(27,28)29)23(32)30-20-13-18(9-10-19(20)26)24(11-12-24)14-21(31)33-3/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,30,32).
What are the key properties of methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate?
methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate has a molecular weight of 465.49 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate is sourced from PubChem (CID 76742044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).