[(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

C24H22ClF6N5O5 — CID 118040898

IUPAC[(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
SMILESO=C(O)NC[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O
InChIInChI=1S/C24H22ClF6N5O5/c25-16-6-4-14(5-7-16)20-34-36(22(41)35(20)11-18(37)24(29,30)31)12-19(38)33-17(10-32-21(39)40)9-13-2-1-3-15(8-13)23(26,27)28/h1-8,17-18,32,37H,9-12H2,(H,33,38)(H,39,40)/t17-,18+/m1/s1
InChIKeyRXJQJSAWJNNBBT-MSOLQXFVSA-N
MW609.91 g/mol
LogP3.30
Rot. Bonds10

About [(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

[(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 (PubChem CID 118040898) has the molecular formula C24H22ClF6N5O5 and a molecular weight of 609.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118040898
Molecular FormulaC24H22ClF6N5O5
Molecular Weight609.91 g/mol
Exact Mass609.12
IUPAC Name[(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
SMILESO=C(O)NC[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O
InChIInChI=1S/C24H22ClF6N5O5/c25-16-6-4-14(5-7-16)20-34-36(22(41)35(20)11-18(37)24(29,30)31)12-19(38)33-17(10-32-21(39)40)9-13-2-1-3-15(8-13)23(26,27)28/h1-8,17-18,32,37H,9-12H2,(H,33,38)(H,39,40)/t17-,18+/m1/s1
InChIKeyRXJQJSAWJNNBBT-MSOLQXFVSA-N
XLogP3.30
TPSA138.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.91
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)NC[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O.
What is the InChIKey of [(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?
The InChIKey is RXJQJSAWJNNBBT-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H22ClF6N5O5/c25-16-6-4-14(5-7-16)20-34-36(22(41)35(20)11-18(37)24(29,30)31)12-19(38)33-17(10-32-21(39)40)9-13-2-1-3-15(8-13)23(26,27)28/h1-8,17-18,32,37H,9-12H2,(H,33,38)(H,39,40)/t17-,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 609.91 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118040898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).