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

C30H32ClN5O2 — CID 67522028

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cc(C)cc(C)c2)C2CCCC2)cc1Cl
InChIInChI=1S/C30H32ClN5O2/c1-20-16-21(2)18-24(17-20)30(37)35(25-6-4-5-7-25)14-15-36-29(23-8-9-27(38-3)26(31)19-23)33-28(34-36)22-10-12-32-13-11-22/h8-13,16-19,25H,4-7,14-15H2,1-3H3
InChIKeyPEXGRLWUAMJELY-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.37
Rot. Bonds8

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide (PubChem CID 67522028) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 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-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide
PubChem CID67522028
Molecular FormulaC30H32ClN5O2
Molecular Weight530.07 g/mol
Exact Mass529.22
IUPAC NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cc(C)cc(C)c2)C2CCCC2)cc1Cl
InChIInChI=1S/C30H32ClN5O2/c1-20-16-21(2)18-24(17-20)30(37)35(25-6-4-5-7-25)14-15-36-29(23-8-9-27(38-3)26(31)19-23)33-28(34-36)22-10-12-32-13-11-22/h8-13,16-19,25H,4-7,14-15H2,1-3H3
InChIKeyPEXGRLWUAMJELY-UHFFFAOYSA-N
XLogP6.37
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide (CID 67522028) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide.
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-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cc(C)cc(C)c2)C2CCCC2)cc1Cl.
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-3,5-dimethylbenzamide?
The InChIKey is PEXGRLWUAMJELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-20-16-21(2)18-24(17-20)30(37)35(25-6-4-5-7-25)14-15-36-29(23-8-9-27(38-3)26(31)19-23)33-28(34-36)22-10-12-32-13-11-22/h8-13,16-19,25H,4-7,14-15H2,1-3H3.
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-3,5-dimethylbenzamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide has a molecular weight of 530.07 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-3,5-dimethylbenzamide is sourced from PubChem (CID 67522028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).