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

C35H32ClF8N9O3 — CID 138551831

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnc(C(F)(F)F)nc3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
InChIInChI=1S/C35H32ClF8N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-46-26(47-14-20)34(39,40)41)27(54)52(29(45)50-33)24(15-56-30(55)51-32(10-11-32)35(42,43)44)19-6-9-23(36)22(12-19)25-48-17-49-53(25)28(37)38/h4-9,12-14,17,24,28H,10-11,15-16H2,1-3H3,(H2,45,50)(H,51,55)/t24-,33-/m1/s1
InChIKeyBLOROOYSUICZAV-GJBXTBEHSA-N
MW814.14 g/mol
LogP7.82
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551831) has the molecular formula C35H32ClF8N9O3 and a molecular weight of 814.14 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138551831
Molecular FormulaC35H32ClF8N9O3
Molecular Weight814.14 g/mol
Exact Mass813.22
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnc(C(F)(F)F)nc3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
InChIInChI=1S/C35H32ClF8N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-46-26(47-14-20)34(39,40)41)27(54)52(29(45)50-33)24(15-56-30(55)51-32(10-11-32)35(42,43)44)19-6-9-23(36)22(12-19)25-48-17-49-53(25)28(37)38/h4-9,12-14,17,24,28H,10-11,15-16H2,1-3H3,(H2,45,50)(H,51,55)/t24-,33-/m1/s1
InChIKeyBLOROOYSUICZAV-GJBXTBEHSA-N
XLogP7.82
TPSA153.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.14
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551831) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnc(C(F)(F)F)nc3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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 BLOROOYSUICZAV-GJBXTBEHSA-N. The full InChI is InChI=1S/C35H32ClF8N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-46-26(47-14-20)34(39,40)41)27(54)52(29(45)50-33)24(15-56-30(55)51-32(10-11-32)35(42,43)44)19-6-9-23(36)22(12-19)25-48-17-49-53(25)28(37)38/h4-9,12-14,17,24,28H,10-11,15-16H2,1-3H3,(H2,45,50)(H,51,55)/t24-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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 814.14 g/mol, XLogP of 7.82, 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)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]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 138551831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).