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

C30H26ClF5N10O3 — CID 155110391

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESNC1=N[C@H](c2ccc(-c3cn(C4CC4)nn3)cc2)C(=O)N1[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C30H26ClF5N10O3/c31-20-8-5-17(11-19(20)24-38-14-39-46(24)26(32)33)22(13-49-28(48)41-29(9-10-29)30(34,35)36)45-25(47)23(40-27(45)37)16-3-1-15(2-4-16)21-12-44(43-42-21)18-6-7-18/h1-5,8,11-12,14,18,22-23,26H,6-7,9-10,13H2,(H2,37,40)(H,41,48)/t22-,23-/m1/s1
InChIKeyCLEVLHSEUXQRCY-DHIUTWEWSA-N
MW705.05 g/mol
LogP5.35
Rot. Bonds10

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

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155110391) has the molecular formula C30H26ClF5N10O3 and a molecular weight of 705.05 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(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-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID155110391
Molecular FormulaC30H26ClF5N10O3
Molecular Weight705.05 g/mol
Exact Mass704.18
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESNC1=N[C@H](c2ccc(-c3cn(C4CC4)nn3)cc2)C(=O)N1[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C30H26ClF5N10O3/c31-20-8-5-17(11-19(20)24-38-14-39-46(24)26(32)33)22(13-49-28(48)41-29(9-10-29)30(34,35)36)45-25(47)23(40-27(45)37)16-3-1-15(2-4-16)21-12-44(43-42-21)18-6-7-18/h1-5,8,11-12,14,18,22-23,26H,6-7,9-10,13H2,(H2,37,40)(H,41,48)/t22-,23-/m1/s1
InChIKeyCLEVLHSEUXQRCY-DHIUTWEWSA-N
XLogP5.35
TPSA158.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.05
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(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-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(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-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 155110391) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(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-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(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-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is NC1=N[C@H](c2ccc(-c3cn(C4CC4)nn3)cc2)C(=O)N1[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is CLEVLHSEUXQRCY-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H26ClF5N10O3/c31-20-8-5-17(11-19(20)24-38-14-39-46(24)26(32)33)22(13-49-28(48)41-29(9-10-29)30(34,35)36)45-25(47)23(40-27(45)37)16-3-1-15(2-4-16)21-12-44(43-42-21)18-6-7-18/h1-5,8,11-12,14,18,22-23,26H,6-7,9-10,13H2,(H2,37,40)(H,41,48)/t22-,23-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 705.05 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 155110391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).