N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide

C33H34ClF5N10O2 — CID 138552579

IUPACN-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)CC(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C33H34ClF5N10O2/c1-31(2,3)16-32(20-7-4-18(5-8-20)23-14-43-49(46-23)21-9-10-21)29(51)47(30(40)45-32)25(15-41-26(50)13-33(37,38)39)19-6-11-22(34)24(12-19)48-28(27(35)36)42-17-44-48/h4-8,11-12,14,17,21,25,27H,9-10,13,15-16H2,1-3H3,(H2,40,45)(H,41,50)/t25-,32-/m1/s1
InChIKeyACXWAWUMTPBWBX-NLGDKJDOSA-N
MW733.15 g/mol
LogP6.05
Rot. Bonds11

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

N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide (PubChem CID 138552579) has the molecular formula C33H34ClF5N10O2 and a molecular weight of 733.15 g/mol. Its IUPAC name is N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
PubChem CID138552579
Molecular FormulaC33H34ClF5N10O2
Molecular Weight733.15 g/mol
Exact Mass732.25
IUPAC NameN-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)CC(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C33H34ClF5N10O2/c1-31(2,3)16-32(20-7-4-18(5-8-20)23-14-43-49(46-23)21-9-10-21)29(51)47(30(40)45-32)25(15-41-26(50)13-33(37,38)39)19-6-11-22(34)24(12-19)48-28(27(35)36)42-17-44-48/h4-8,11-12,14,17,21,25,27H,9-10,13,15-16H2,1-3H3,(H2,40,45)(H,41,50)/t25-,32-/m1/s1
InChIKeyACXWAWUMTPBWBX-NLGDKJDOSA-N
XLogP6.05
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.15
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide (CID 138552579) is N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)CC(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The InChIKey is ACXWAWUMTPBWBX-NLGDKJDOSA-N. The full InChI is InChI=1S/C33H34ClF5N10O2/c1-31(2,3)16-32(20-7-4-18(5-8-20)23-14-43-49(46-23)21-9-10-21)29(51)47(30(40)45-32)25(15-41-26(50)13-33(37,38)39)19-6-11-22(34)24(12-19)48-28(27(35)36)42-17-44-48/h4-8,11-12,14,17,21,25,27H,9-10,13,15-16H2,1-3H3,(H2,40,45)(H,41,50)/t25-,32-/m1/s1.
What are the key properties of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide has a molecular weight of 733.15 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 138552579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).