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

C34H32ClF6N9O3 — CID 138552498

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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 138552498) has the molecular formula C34H32ClF6N9O3 and a molecular weight of 764.13 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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: 138552498
• Molecular Formula: C34H32ClF6N9O3
• Molecular Weight: 764.13 g/mol
• Exact Mass: 763.22
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3ncc(F)cn3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H32ClF6N9O3/c1-31(2,3)16-33(20-7-4-18(5-8-20)26-43-13-21(36)14-44-26)28(51)49(29(42)47-33)24(15-53-30(52)48-32(10-11-32)34(39,40)41)19-6-9-22(35)23(12-19)50-27(25(37)38)45-17-46-50/h4-9,12-14,17,24-25H,10-11,15-16H2,1-3H3,(H2,42,47)(H,48,52)/t24-,33-/m1/s1
• InChIKey: ASYHNPXMUNFZRC-GJBXTBEHSA-N
• XLogP: 6.81
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.13
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552498) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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(-c3ncc(F)cn3)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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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 ASYHNPXMUNFZRC-GJBXTBEHSA-N. The full InChI is InChI=1S/C34H32ClF6N9O3/c1-31(2,3)16-33(20-7-4-18(5-8-20)26-43-13-21(36)14-44-26)28(51)49(29(42)47-33)24(15-53-30(52)48-32(10-11-32)34(39,40)41)19-6-9-22(35)23(12-19)50-27(25(37)38)45-17-46-50/h4-9,12-14,17,24-25H,10-11,15-16H2,1-3H3,(H2,42,47)(H,48,52)/t24-,33-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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 764.13 g/mol, XLogP of 6.81, 10 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-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-yl)phenyl]-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 138552498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).