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

C24H22ClF6N5O5 — CID 56849411

IUPAC[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate
SMILESNC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22ClF6N5O5/c25-15-7-5-13(6-8-15)20-34-36(22(40)35(20)10-18(37)24(29,30)31)11-19(38)33-9-14(12-41-21(32)39)16-3-1-2-4-17(16)23(26,27)28/h1-8,14,18,37H,9-12H2,(H2,32,39)(H,33,38)/t14?,18-/m0/s1
InChIKeyVTNGPTMGAMBQQJ-IBYPIGCZSA-N
MW609.91 g/mol
LogP3.30
Rot. Bonds10

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

[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate (PubChem CID 56849411) has the molecular formula C24H22ClF6N5O5 and a molecular weight of 609.91 g/mol. Its IUPAC name is [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate.

Molecular Properties

Compound Name[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate
PubChem CID56849411
Molecular FormulaC24H22ClF6N5O5
Molecular Weight609.91 g/mol
Exact Mass609.12
IUPAC Name[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate
SMILESNC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22ClF6N5O5/c25-15-7-5-13(6-8-15)20-34-36(22(40)35(20)10-18(37)24(29,30)31)11-19(38)33-9-14(12-41-21(32)39)16-3-1-2-4-17(16)23(26,27)28/h1-8,14,18,37H,9-12H2,(H2,32,39)(H,33,38)/t14?,18-/m0/s1
InChIKeyVTNGPTMGAMBQQJ-IBYPIGCZSA-N
XLogP3.30
TPSA141.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.91
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate?
The IUPAC name of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate (CID 56849411) is [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate.
What is the SMILES notation for [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate?
The canonical SMILES for [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate is NC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate?
The InChIKey is VTNGPTMGAMBQQJ-IBYPIGCZSA-N. The full InChI is InChI=1S/C24H22ClF6N5O5/c25-15-7-5-13(6-8-15)20-34-36(22(40)35(20)10-18(37)24(29,30)31)11-19(38)33-9-14(12-41-21(32)39)16-3-1-2-4-17(16)23(26,27)28/h1-8,14,18,37H,9-12H2,(H2,32,39)(H,33,38)/t14?,18-/m0/s1.
What are the key properties of [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate?
[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate has a molecular weight of 609.91 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]propyl] carbamate is sourced from PubChem (CID 56849411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).