N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide

C30H32ClN5O3 — CID 67521710

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N(CCn2nc(-c3ccncc3)nc2-c2ccc(OC)c(Cl)c2)C2CCCC2)ccc1C
InChIInChI=1S/C30H32ClN5O3/c1-20-8-9-23(19-27(20)39-3)30(37)35(24-6-4-5-7-24)16-17-36-29(22-10-11-26(38-2)25(31)18-22)33-28(34-36)21-12-14-32-15-13-21/h8-15,18-19,24H,4-7,16-17H2,1-3H3
InChIKeyKBDKMNCHLHTRHO-UHFFFAOYSA-N
MW546.07 g/mol
LogP6.07
Rot. Bonds9

About N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide (PubChem CID 67521710) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide
PubChem CID67521710
Molecular FormulaC30H32ClN5O3
Molecular Weight546.07 g/mol
Exact Mass545.22
IUPAC NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N(CCn2nc(-c3ccncc3)nc2-c2ccc(OC)c(Cl)c2)C2CCCC2)ccc1C
InChIInChI=1S/C30H32ClN5O3/c1-20-8-9-23(19-27(20)39-3)30(37)35(24-6-4-5-7-24)16-17-36-29(22-10-11-26(38-2)25(31)18-22)33-28(34-36)21-12-14-32-15-13-21/h8-15,18-19,24H,4-7,16-17H2,1-3H3
InChIKeyKBDKMNCHLHTRHO-UHFFFAOYSA-N
XLogP6.07
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide with MolForge

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Related Compounds

3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide
CID 67522097
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide
CID 67522028
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-propylurea
CID 67521893
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide
CID 67521839
5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide
CID 67521663
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 67522098
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-fluorobenzoyl)benzamide
CID 67522116
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea
CID 67521784
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide
CID 67521888
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67522057
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea
CID 67521456
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide
CID 67522121

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide (CID 67521710) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide is COc1cc(C(=O)N(CCn2nc(-c3ccncc3)nc2-c2ccc(OC)c(Cl)c2)C2CCCC2)ccc1C.
What is the InChIKey of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide?
The InChIKey is KBDKMNCHLHTRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-20-8-9-23(19-27(20)39-3)30(37)35(24-6-4-5-7-24)16-17-36-29(22-10-11-26(38-2)25(31)18-22)33-28(34-36)21-12-14-32-15-13-21/h8-15,18-19,24H,4-7,16-17H2,1-3H3.
What are the key properties of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide has a molecular weight of 546.07 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 67521710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).