[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C34H33ClF7N9O3 — CID 155110292

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cn(C(F)F)cn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3nncn3C(F)F)c2)C1=O
InChIInChI=1S/C34H33ClF7N9O3/c1-31(2,3)15-33(20-7-4-18(5-8-20)23-13-49(16-44-23)27(36)37)26(52)51(29(43)46-33)24(14-54-30(53)47-32(10-11-32)34(40,41)42)19-6-9-22(35)21(12-19)25-48-45-17-50(25)28(38)39/h4-9,12-13,16-17,24,27-28H,10-11,14-15H2,1-3H3,(H2,43,46)(H,47,53)/t24-,33-/m1/s1
InChIKeyMPLWDJRRJBDGBC-GJBXTBEHSA-N
MW784.14 g/mol
LogP7.60
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155110292) has the molecular formula C34H33ClF7N9O3 and a molecular weight of 784.14 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID155110292
Molecular FormulaC34H33ClF7N9O3
Molecular Weight784.14 g/mol
Exact Mass783.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cn(C(F)F)cn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3nncn3C(F)F)c2)C1=O
InChIInChI=1S/C34H33ClF7N9O3/c1-31(2,3)15-33(20-7-4-18(5-8-20)23-13-49(16-44-23)27(36)37)26(52)51(29(43)46-33)24(14-54-30(53)47-32(10-11-32)34(40,41)42)19-6-9-22(35)21(12-19)25-48-45-17-50(25)28(38)39/h4-9,12-13,16-17,24,27-28H,10-11,14-15H2,1-3H3,(H2,43,46)(H,47,53)/t24-,33-/m1/s1
InChIKeyMPLWDJRRJBDGBC-GJBXTBEHSA-N
XLogP7.60
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.14
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 155110292) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cn(C(F)F)cn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3nncn3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is MPLWDJRRJBDGBC-GJBXTBEHSA-N. The full InChI is InChI=1S/C34H33ClF7N9O3/c1-31(2,3)15-33(20-7-4-18(5-8-20)23-13-49(16-44-23)27(36)37)26(52)51(29(43)46-33)24(14-54-30(53)47-32(10-11-32)34(40,41)42)19-6-9-22(35)21(12-19)25-48-45-17-50(25)28(38)39/h4-9,12-13,16-17,24,27-28H,10-11,14-15H2,1-3H3,(H2,43,46)(H,47,53)/t24-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 784.14 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 155110292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).