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

C32H36ClN5O3 — CID 67521914

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)CCCOCc2ccccc2)C2CCCC2)cc1Cl
InChIInChI=1S/C32H36ClN5O3/c1-40-29-14-13-26(22-28(29)33)32-35-31(25-15-17-34-18-16-25)36-38(32)20-19-37(27-10-5-6-11-27)30(39)12-7-21-41-23-24-8-3-2-4-9-24/h2-4,8-9,13-18,22,27H,5-7,10-12,19-21,23H2,1H3
InChIKeyORAVBRLJBKTTQD-UHFFFAOYSA-N
MW574.13 g/mol
LogP6.44
Rot. Bonds13

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide (PubChem CID 67521914) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 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-4-phenylmethoxybutanamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide
PubChem CID67521914
Molecular FormulaC32H36ClN5O3
Molecular Weight574.13 g/mol
Exact Mass573.25
IUPAC NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)CCCOCc2ccccc2)C2CCCC2)cc1Cl
InChIInChI=1S/C32H36ClN5O3/c1-40-29-14-13-26(22-28(29)33)32-35-31(25-15-17-34-18-16-25)36-38(32)20-19-37(27-10-5-6-11-27)30(39)12-7-21-41-23-24-8-3-2-4-9-24/h2-4,8-9,13-18,22,27H,5-7,10-12,19-21,23H2,1H3
InChIKeyORAVBRLJBKTTQD-UHFFFAOYSA-N
XLogP6.44
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-4-phenylmethoxybutanamide?
The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide (CID 67521914) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide.
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-4-phenylmethoxybutanamide?
The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)CCCOCc2ccccc2)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-4-phenylmethoxybutanamide?
The InChIKey is ORAVBRLJBKTTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O3/c1-40-29-14-13-26(22-28(29)33)32-35-31(25-15-17-34-18-16-25)36-38(32)20-19-37(27-10-5-6-11-27)30(39)12-7-21-41-23-24-8-3-2-4-9-24/h2-4,8-9,13-18,22,27H,5-7,10-12,19-21,23H2,1H3.
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-4-phenylmethoxybutanamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-phenylmethoxybutanamide has a molecular weight of 574.13 g/mol, XLogP of 6.44, 13 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-4-phenylmethoxybutanamide is sourced from PubChem (CID 67521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).