[2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate

C35H33Cl2F5N8O4 — CID 138732858

IUPAC[2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)C(F)(F)F)N(C(COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc(Cl)[nH]3)c2)C1=O
InChIInChI=1S/C35H33Cl2F5N8O4/c1-33(2,3)17-34(21-7-4-18(5-8-21)20-13-44-49(15-20)30(38)39)29(52)50(31(48-34)47-28(51)35(40,41)42)25(16-54-32(53)45-22-9-10-22)19-6-11-24(36)23(12-19)27-43-14-26(37)46-27/h4-8,11-15,22,25,30H,9-10,16-17H2,1-3H3,(H,43,46)(H,45,53)(H,47,48,51)/t25?,34-/m1/s1
InChIKeyOJKXAJKMHQGQCC-GWDUEUPMSA-N
MW795.60 g/mol
LogP7.78
Rot. Bonds10

About [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate

[2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate (PubChem CID 138732858) has the molecular formula C35H33Cl2F5N8O4 and a molecular weight of 795.60 g/mol. Its IUPAC name is [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate
PubChem CID138732858
Molecular FormulaC35H33Cl2F5N8O4
Molecular Weight795.60 g/mol
Exact Mass794.19
IUPAC Name[2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)C(F)(F)F)N(C(COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc(Cl)[nH]3)c2)C1=O
InChIInChI=1S/C35H33Cl2F5N8O4/c1-33(2,3)17-34(21-7-4-18(5-8-21)20-13-44-49(15-20)30(38)39)29(52)50(31(48-34)47-28(51)35(40,41)42)25(16-54-32(53)45-22-9-10-22)19-6-11-24(36)23(12-19)27-43-14-26(37)46-27/h4-8,11-15,22,25,30H,9-10,16-17H2,1-3H3,(H,43,46)(H,45,53)(H,47,48,51)/t25?,34-/m1/s1
InChIKeyOJKXAJKMHQGQCC-GWDUEUPMSA-N
XLogP7.78
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.60
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?
The IUPAC name of [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate (CID 138732858) is [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate.
What is the SMILES notation for [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?
The canonical SMILES for [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)C(F)(F)F)N(C(COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc(Cl)[nH]3)c2)C1=O.
What is the InChIKey of [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?
The InChIKey is OJKXAJKMHQGQCC-GWDUEUPMSA-N. The full InChI is InChI=1S/C35H33Cl2F5N8O4/c1-33(2,3)17-34(21-7-4-18(5-8-21)20-13-44-49(15-20)30(38)39)29(52)50(31(48-34)47-28(51)35(40,41)42)25(16-54-32(53)45-22-9-10-22)19-6-11-24(36)23(12-19)27-43-14-26(37)46-27/h4-8,11-15,22,25,30H,9-10,16-17H2,1-3H3,(H,43,46)(H,45,53)(H,47,48,51)/t25?,34-/m1/s1.
What are the key properties of [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?
[2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate has a molecular weight of 795.60 g/mol, XLogP of 7.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 138732858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).