1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea

C29H27Cl2F3N6O2 — CID 11365569

IUPAC1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CCCC2)cc1Cl
InChIInChI=1S/C29H27Cl2F3N6O2/c1-42-25-9-6-19(16-23(25)31)27-37-26(18-10-12-35-13-11-18)38-40(27)15-14-39(21-4-2-3-5-21)28(41)36-24-8-7-20(30)17-22(24)29(32,33)34/h6-13,16-17,21H,2-5,14-15H2,1H3,(H,36,41)
InChIKeyUJHXATRQOAGNKV-UHFFFAOYSA-N
MW619.48 g/mol
LogP7.82
Rot. Bonds8

About 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea (PubChem CID 11365569) has the molecular formula C29H27Cl2F3N6O2 and a molecular weight of 619.48 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea.

Molecular Properties

Compound Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea
PubChem CID11365569
Molecular FormulaC29H27Cl2F3N6O2
Molecular Weight619.48 g/mol
Exact Mass618.15
IUPAC Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CCCC2)cc1Cl
InChIInChI=1S/C29H27Cl2F3N6O2/c1-42-25-9-6-19(16-23(25)31)27-37-26(18-10-12-35-13-11-18)38-40(27)15-14-39(21-4-2-3-5-21)28(41)36-24-8-7-20(30)17-22(24)29(32,33)34/h6-13,16-17,21H,2-5,14-15H2,1H3,(H,36,41)
InChIKeyUJHXATRQOAGNKV-UHFFFAOYSA-N
XLogP7.82
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.48
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea with MolForge

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Related Compounds

1-(3-Chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 155561433
CID 154638723
CID 154638723
3-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea
CID 11319761
1-[2-[5-(3-Chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-fluorophenyl)urea
CID 11466776
3-(2-chloro-6-fluorophenyl)-5-[3-chloro-4-(5-trifluoromethylpyridine-2-yloxy)phenyl]-1-methyl-1H-1,2,4-triazole
CID 21463596
5-[3-chloro-4-(5-trifluoromethylpyridine-2-yloxy)phenyl]-3-(2,6-difluorophenyl)-1-methyl-1H-1,2,4-triazole
CID 21463674
4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-a]pyridin-8-ylpiperazine-1-carboxamide
CID 46233972
5-(3-chloro-4-pyridin-4-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 53476633
5-(2-chloropyridin-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 57906623
4-[5-(2-chloropyridin-4-yl)-3-[4-fluoro-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)anilino]-1,2,4-triazol-1-yl]-N,N-dimethylbutanamide
CID 57906631
4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide
CID 58450816
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-fluoro-5-methylbenzamide
CID 67521478

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea?
The IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea (CID 11365569) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea.
What is the SMILES notation for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea?
The canonical SMILES for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)C2CCCC2)cc1Cl.
What is the InChIKey of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea?
The InChIKey is UJHXATRQOAGNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N6O2/c1-42-25-9-6-19(16-23(25)31)27-37-26(18-10-12-35-13-11-18)38-40(27)15-14-39(21-4-2-3-5-21)28(41)36-24-8-7-20(30)17-22(24)29(32,33)34/h6-13,16-17,21H,2-5,14-15H2,1H3,(H,36,41).
What are the key properties of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea?
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea has a molecular weight of 619.48 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclopentylurea is sourced from PubChem (CID 11365569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).