[(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate

C25H23ClF6N4O5 — CID 162164992

IUPAC[(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate
SMILESNC(=O)OC[C@H](CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF6N4O5/c26-18-6-4-16(5-7-18)21-34-36(23(40)35(21)12-20(38)25(30,31)32)11-19(37)10-15(13-41-22(33)39)8-14-2-1-3-17(9-14)24(27,28)29/h1-7,9,15,20,38H,8,10-13H2,(H2,33,39)/t15-,20-/m0/s1
InChIKeyZMZRAICQCFYALD-YWZLYKJASA-N
MW608.92 g/mol
LogP4.22
Rot. Bonds11

About [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate

[(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate (PubChem CID 162164992) has the molecular formula C25H23ClF6N4O5 and a molecular weight of 608.92 g/mol. Its IUPAC name is [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate.

Molecular Properties

Compound Name[(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate
PubChem CID162164992
Molecular FormulaC25H23ClF6N4O5
Molecular Weight608.92 g/mol
Exact Mass608.13
IUPAC Name[(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate
SMILESNC(=O)OC[C@H](CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF6N4O5/c26-18-6-4-16(5-7-18)21-34-36(23(40)35(21)12-20(38)25(30,31)32)11-19(37)10-15(13-41-22(33)39)8-14-2-1-3-17(9-14)24(27,28)29/h1-7,9,15,20,38H,8,10-13H2,(H2,33,39)/t15-,20-/m0/s1
InChIKeyZMZRAICQCFYALD-YWZLYKJASA-N
XLogP4.22
TPSA129.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate with MolForge

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Related Compounds

[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate
CID 72725085
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 118040898
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] carbamate
CID 59536844
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
N-[5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pentyl]formamide
CID 147234822
N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 173464193
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 59536768
5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 160752621
N-[5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pentyl]methanesulfonamide
CID 159223246
ethyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 59536767
methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate
CID 56932613
N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 162587790

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate?
The IUPAC name of [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate (CID 162164992) is [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate.
What is the SMILES notation for [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate?
The canonical SMILES for [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate is NC(=O)OC[C@H](CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate?
The InChIKey is ZMZRAICQCFYALD-YWZLYKJASA-N. The full InChI is InChI=1S/C25H23ClF6N4O5/c26-18-6-4-16(5-7-18)21-34-36(23(40)35(21)12-20(38)25(30,31)32)11-19(37)10-15(13-41-22(33)39)8-14-2-1-3-17(9-14)24(27,28)29/h1-7,9,15,20,38H,8,10-13H2,(H2,33,39)/t15-,20-/m0/s1.
What are the key properties of [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate?
[(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate has a molecular weight of 608.92 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]pentyl] carbamate is sourced from PubChem (CID 162164992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).