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

C30H32ClN5O3 — CID 67521839

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)COc2ccccc2C)C2CCCC2)cc1Cl
InChIInChI=1S/C30H32ClN5O3/c1-21-7-3-6-10-26(21)39-20-28(37)35(24-8-4-5-9-24)17-18-36-30(23-11-12-27(38-2)25(31)19-23)33-29(34-36)22-13-15-32-16-14-22/h3,6-7,10-16,19,24H,4-5,8-9,17-18,20H2,1-2H3
InChIKeyYAEGFZSIQNBVQD-UHFFFAOYSA-N
MW546.07 g/mol
LogP5.83
Rot. Bonds10

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide (PubChem CID 67521839) 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-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide
PubChem CID67521839
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-2-(2-methylphenoxy)acetamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)COc2ccccc2C)C2CCCC2)cc1Cl
InChIInChI=1S/C30H32ClN5O3/c1-21-7-3-6-10-26(21)39-20-28(37)35(24-8-4-5-9-24)17-18-36-30(23-11-12-27(38-2)25(31)19-23)33-29(34-36)22-13-15-32-16-14-22/h3,6-7,10-16,19,24H,4-5,8-9,17-18,20H2,1-2H3
InChIKeyYAEGFZSIQNBVQD-UHFFFAOYSA-N
XLogP5.83
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-2-(2-methylphenoxy)acetamide?
The IUPAC name of 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) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide.
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-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)COc2ccccc2C)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-2-(2-methylphenoxy)acetamide?
The InChIKey is YAEGFZSIQNBVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-21-7-3-6-10-26(21)39-20-28(37)35(24-8-4-5-9-24)17-18-36-30(23-11-12-27(38-2)25(31)19-23)33-29(34-36)22-13-15-32-16-14-22/h3,6-7,10-16,19,24H,4-5,8-9,17-18,20H2,1-2H3.
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-2-(2-methylphenoxy)acetamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(2-methylphenoxy)acetamide has a molecular weight of 546.07 g/mol, XLogP of 5.83, 10 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-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 67521839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).