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

C25H22ClF6N5O4 — CID 121482018

IUPAC2-[[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
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C(=O)NC1CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22ClF6N5O4/c26-16-6-4-13(5-7-16)21-35-37(23(41)36(21)11-18(38)25(30,31)32)12-19(39)34-20(22(40)33-17-8-9-17)14-2-1-3-15(10-14)24(27,28)29/h1-7,10,17-18,20,38H,8-9,11-12H2,(H,33,40)(H,34,39)/t18-,20?/m0/s1
InChIKeyIOZYMARRRALLJC-LROBGIAVSA-N
MW605.92 g/mol
LogP3.44
Rot. Bonds9

About 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

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 (PubChem CID 121482018) has the molecular formula C25H22ClF6N5O4 and a molecular weight of 605.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID121482018
Molecular FormulaC25H22ClF6N5O4
Molecular Weight605.92 g/mol
Exact Mass605.13
IUPAC Name2-[[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
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C(=O)NC1CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22ClF6N5O4/c26-16-6-4-13(5-7-16)21-35-37(23(41)36(21)11-18(38)25(30,31)32)12-19(39)34-20(22(40)33-17-8-9-17)14-2-1-3-15(10-14)24(27,28)29/h1-7,10,17-18,20,38H,8-9,11-12H2,(H,33,40)(H,34,39)/t18-,20?/m0/s1
InChIKeyIOZYMARRRALLJC-LROBGIAVSA-N
XLogP3.44
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.92
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

carbonic acid;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 121482017
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
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]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate
CID 72725085
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
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 75598100
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-[[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
[(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]methanesulfonamide
CID 159223246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(C(=O)NC1CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is IOZYMARRRALLJC-LROBGIAVSA-N. The full InChI is InChI=1S/C25H22ClF6N5O4/c26-16-6-4-13(5-7-16)21-35-37(23(41)36(21)11-18(38)25(30,31)32)12-19(39)34-20(22(40)33-17-8-9-17)14-2-1-3-15(10-14)24(27,28)29/h1-7,10,17-18,20,38H,8-9,11-12H2,(H,33,40)(H,34,39)/t18-,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.92 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121482018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).