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

C25H24ClF6N5O5 — CID 59536767

IUPACethyl 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
SMILESCCOC(=O)NCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24ClF6N5O5/c1-2-42-22(40)33-11-18(15-4-3-5-16(10-15)24(27,28)29)34-20(39)13-37-23(41)36(12-19(38)25(30,31)32)21(35-37)14-6-8-17(26)9-7-14/h3-10,18-19,38H,2,11-13H2,1H3,(H,33,40)(H,34,39)/t18?,19-/m0/s1
InChIKeySEWJTYYNLVQZLT-GGYWPGCISA-N
MW623.94 g/mol
LogP3.91
Rot. Bonds10

About 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

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 (PubChem CID 59536767) has the molecular formula C25H24ClF6N5O5 and a molecular weight of 623.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID59536767
Molecular FormulaC25H24ClF6N5O5
Molecular Weight623.94 g/mol
Exact Mass623.14
IUPAC Nameethyl 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
SMILESCCOC(=O)NCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24ClF6N5O5/c1-2-42-22(40)33-11-18(15-4-3-5-16(10-15)24(27,28)29)34-20(39)13-37-23(41)36(12-19(38)25(30,31)32)21(35-37)14-6-8-17(26)9-7-14/h3-10,18-19,38H,2,11-13H2,1H3,(H,33,40)(H,34,39)/t18?,19-/m0/s1
InChIKeySEWJTYYNLVQZLT-GGYWPGCISA-N
XLogP3.91
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.94
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[(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
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-[[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
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 121482018
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
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 50996035
[(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
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
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 50996033
2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 69074369
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NCC(NC(=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 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?
The InChIKey is SEWJTYYNLVQZLT-GGYWPGCISA-N. The full InChI is InChI=1S/C25H24ClF6N5O5/c1-2-42-22(40)33-11-18(15-4-3-5-16(10-15)24(27,28)29)34-20(39)13-37-23(41)36(12-19(38)25(30,31)32)21(35-37)14-6-8-17(26)9-7-14/h3-10,18-19,38H,2,11-13H2,1H3,(H,33,40)(H,34,39)/t18?,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 623.94 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59536767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).