[3-[[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] N-ethylcarbamate

C26H26ClF6N5O5 — CID 56848489

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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF6N5O5/c1-2-34-23(41)43-14-17(16-4-3-5-18(10-16)25(28,29)30)11-35-21(40)13-38-24(42)37(12-20(39)26(31,32)33)22(36-38)15-6-8-19(27)9-7-15/h3-10,17,20,39H,2,11-14H2,1H3,(H,34,41)(H,35,40)/t17?,20-/m0/s1
InChIKeyPJFRYYABUINMJQ-OZBJMMHXSA-N
MW637.97 g/mol
LogP3.95
Rot. Bonds11

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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate

[3-[[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] N-ethylcarbamate (PubChem CID 56848489) has the molecular formula C26H26ClF6N5O5 and a molecular weight of 637.97 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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate.

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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate
PubChem CID56848489
Molecular FormulaC26H26ClF6N5O5
Molecular Weight637.97 g/mol
Exact Mass637.15
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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF6N5O5/c1-2-34-23(41)43-14-17(16-4-3-5-18(10-16)25(28,29)30)11-35-21(40)13-38-24(42)37(12-20(39)26(31,32)33)22(36-38)15-6-8-19(27)9-7-15/h3-10,17,20,39H,2,11-14H2,1H3,(H,34,41)(H,35,40)/t17?,20-/m0/s1
InChIKeyPJFRYYABUINMJQ-OZBJMMHXSA-N
XLogP3.95
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.97
LogP ≤ 53.95
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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate 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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate?
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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate (CID 56848489) 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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate.
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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate?
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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate is CCNC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.
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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate?
The InChIKey is PJFRYYABUINMJQ-OZBJMMHXSA-N. The full InChI is InChI=1S/C26H26ClF6N5O5/c1-2-34-23(41)43-14-17(16-4-3-5-18(10-16)25(28,29)30)11-35-21(40)13-38-24(42)37(12-20(39)26(31,32)33)22(36-38)15-6-8-19(27)9-7-15/h3-10,17,20,39H,2,11-14H2,1H3,(H,34,41)(H,35,40)/t17?,20-/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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate?
[3-[[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] N-ethylcarbamate has a molecular weight of 637.97 g/mol, XLogP of 3.95, 11 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-[3-(trifluoromethyl)phenyl]propyl] N-ethylcarbamate is sourced from PubChem (CID 56848489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).