[(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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

C31H31ClF7N7O4 — CID 138552505

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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
SMILESCOc1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)c(F)c1F
InChIInChI=1S/C31H31ClF7N7O4/c1-28(2,3)13-30(16-6-8-20(49-4)22(34)21(16)33)25(47)45(26(40)43-30)19(12-50-27(48)44-29(9-10-29)31(37,38)39)15-5-7-17(32)18(11-15)46-24(23(35)36)41-14-42-46/h5-8,11,14,19,23H,9-10,12-13H2,1-4H3,(H2,40,43)(H,44,48)/t19-,30-/m1/s1
InChIKeyXQWXZKVWTDPJKP-HZAQMHFWSA-N
MW734.07 g/mol
LogP6.50
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 138552505) has the molecular formula C31H31ClF7N7O4 and a molecular weight of 734.07 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 CID138552505
Molecular FormulaC31H31ClF7N7O4
Molecular Weight734.07 g/mol
Exact Mass733.20
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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
SMILESCOc1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)c(F)c1F
InChIInChI=1S/C31H31ClF7N7O4/c1-28(2,3)13-30(16-6-8-20(49-4)22(34)21(16)33)25(47)45(26(40)43-30)19(12-50-27(48)44-29(9-10-29)31(37,38)39)15-5-7-17(32)18(11-15)46-24(23(35)36)41-14-42-46/h5-8,11,14,19,23H,9-10,12-13H2,1-4H3,(H2,40,43)(H,44,48)/t19-,30-/m1/s1
InChIKeyXQWXZKVWTDPJKP-HZAQMHFWSA-N
XLogP6.50
TPSA136.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.07
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 138552505) is [(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 COc1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)c(F)c1F.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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 XQWXZKVWTDPJKP-HZAQMHFWSA-N. The full InChI is InChI=1S/C31H31ClF7N7O4/c1-28(2,3)13-30(16-6-8-20(49-4)22(34)21(16)33)25(47)45(26(40)43-30)19(12-50-27(48)44-29(9-10-29)31(37,38)39)15-5-7-17(32)18(11-15)46-24(23(35)36)41-14-42-46/h5-8,11,14,19,23H,9-10,12-13H2,1-4H3,(H2,40,43)(H,44,48)/t19-,30-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 734.07 g/mol, XLogP of 6.50, 10 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-(2,3-difluoro-4-methoxyphenyl)-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 138552505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).