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

C31H30ClF5N8O3 — CID 138552216

IUPAC[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C31H30ClF5N8O3/c1-28(2,3)15-30(19-7-4-17(13-38)5-8-19)25(46)44(26(39)42-30)22(14-48-27(47)43-29(10-11-29)31(35,36)37)18-6-9-20(32)21(12-18)45-24(23(33)34)40-16-41-45/h4-9,12,16,22-23H,10-11,14-15H2,1-3H3,(H2,39,42)(H,43,47)/t22-,30-/m1/s1
InChIKeyPYORNCITQOHDMO-YKGWIAGDSA-N
MW693.08 g/mol
LogP6.08
Rot. Bonds9

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

[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552216) has the molecular formula C31H30ClF5N8O3 and a molecular weight of 693.08 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138552216
Molecular FormulaC31H30ClF5N8O3
Molecular Weight693.08 g/mol
Exact Mass692.20
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C31H30ClF5N8O3/c1-28(2,3)15-30(19-7-4-17(13-38)5-8-19)25(46)44(26(39)42-30)22(14-48-27(47)43-29(10-11-29)31(35,36)37)18-6-9-20(32)21(12-18)45-24(23(33)34)40-16-41-45/h4-9,12,16,22-23H,10-11,14-15H2,1-3H3,(H2,39,42)(H,43,47)/t22-,30-/m1/s1
InChIKeyPYORNCITQOHDMO-YKGWIAGDSA-N
XLogP6.08
TPSA151.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.08
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-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-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552216) is [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is PYORNCITQOHDMO-YKGWIAGDSA-N. The full InChI is InChI=1S/C31H30ClF5N8O3/c1-28(2,3)15-30(19-7-4-17(13-38)5-8-19)25(46)44(26(39)42-30)22(14-48-27(47)43-29(10-11-29)31(35,36)37)18-6-9-20(32)21(12-18)45-24(23(33)34)40-16-41-45/h4-9,12,16,22-23H,10-11,14-15H2,1-3H3,(H2,39,42)(H,43,47)/t22-,30-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 693.08 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).