ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate

C25H24Cl2F5NO3 — CID 58288383

IUPACethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate
SMILESCCOC(=O)CC1(c2ccc(Cl)c(NC(=O)[C@H](c3ccc(Cl)cc3)[C@@H](C)C(F)(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C25H24Cl2F5NO3/c1-3-36-20(34)11-23(12-24(28,29)13-23)16-6-9-18(27)19(10-16)33-22(35)21(14(2)25(30,31)32)15-4-7-17(26)8-5-15/h4-10,14,21H,3,11-13H2,1-2H3,(H,33,35)/t14-,21+/m1/s1
InChIKeyUXGRKJLKPUTZAC-SZNDQCEHSA-N
MW552.37 g/mol
LogP7.53
Rot. Bonds8

About ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate

ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate (PubChem CID 58288383) has the molecular formula C25H24Cl2F5NO3 and a molecular weight of 552.37 g/mol. Its IUPAC name is ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate
PubChem CID58288383
Molecular FormulaC25H24Cl2F5NO3
Molecular Weight552.37 g/mol
Exact Mass551.11
IUPAC Nameethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate
SMILESCCOC(=O)CC1(c2ccc(Cl)c(NC(=O)[C@H](c3ccc(Cl)cc3)[C@@H](C)C(F)(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C25H24Cl2F5NO3/c1-3-36-20(34)11-23(12-24(28,29)13-23)16-6-9-18(27)19(10-16)33-22(35)21(14(2)25(30,31)32)15-4-7-17(26)8-5-15/h4-10,14,21H,3,11-13H2,1-2H3,(H,33,35)/t14-,21+/m1/s1
InChIKeyUXGRKJLKPUTZAC-SZNDQCEHSA-N
XLogP7.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.37
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate with MolForge

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Related Compounds

(2S,3R)-N-[5-[(1-tert-butylcyclopropyl)-ethoxymethyl]-2-chlorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 123377365
methyl 2-[1-[3-[[2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]cyclopropyl]acetate
CID 76742044
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
CID 76742052
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylidenepropanoic acid
CID 142599839
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 70914954
2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148302
carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091082
methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
CID 70914957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate?
The IUPAC name of 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) is ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate?
The canonical SMILES for ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate is CCOC(=O)CC1(c2ccc(Cl)c(NC(=O)[C@H](c3ccc(Cl)cc3)[C@@H](C)C(F)(F)F)c2)CC(F)(F)C1.
What is the InChIKey of ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate?
The InChIKey is UXGRKJLKPUTZAC-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H24Cl2F5NO3/c1-3-36-20(34)11-23(12-24(28,29)13-23)16-6-9-18(27)19(10-16)33-22(35)21(14(2)25(30,31)32)15-4-7-17(26)8-5-15/h4-10,14,21H,3,11-13H2,1-2H3,(H,33,35)/t14-,21+/m1/s1.
What are the key properties of ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate?
ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate has a molecular weight of 552.37 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate is sourced from PubChem (CID 58288383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).