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

C31H34ClN5O3 — CID 67522213

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)N(CCn1nc(-c2ccncc2)nc1-c1ccc(OC)c(Cl)c1)C1CCCC1
InChIInChI=1S/C31H34ClN5O3/c1-3-27(40-25-11-5-4-6-12-25)31(38)36(24-9-7-8-10-24)19-20-37-30(23-13-14-28(39-2)26(32)21-23)34-29(35-37)22-15-17-33-18-16-22/h4-6,11-18,21,24,27H,3,7-10,19-20H2,1-2H3
InChIKeyNBIWKAVLZXBEQN-UHFFFAOYSA-N
MW560.10 g/mol
LogP6.30
Rot. Bonds11

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-phenoxybutanamide (PubChem CID 67522213) has the molecular formula C31H34ClN5O3 and a molecular weight of 560.10 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-phenoxybutanamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-phenoxybutanamide
PubChem CID67522213
Molecular FormulaC31H34ClN5O3
Molecular Weight560.10 g/mol
Exact Mass559.24
IUPAC NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)N(CCn1nc(-c2ccncc2)nc1-c1ccc(OC)c(Cl)c1)C1CCCC1
InChIInChI=1S/C31H34ClN5O3/c1-3-27(40-25-11-5-4-6-12-25)31(38)36(24-9-7-8-10-24)19-20-37-30(23-13-14-28(39-2)26(32)21-23)34-29(35-37)22-15-17-33-18-16-22/h4-6,11-18,21,24,27H,3,7-10,19-20H2,1-2H3
InChIKeyNBIWKAVLZXBEQN-UHFFFAOYSA-N
XLogP6.30
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.10
LogP ≤ 56.30
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-phenoxybutanamide?
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-phenoxybutanamide (CID 67522213) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-phenoxybutanamide.
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-phenoxybutanamide?
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-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)N(CCn1nc(-c2ccncc2)nc1-c1ccc(OC)c(Cl)c1)C1CCCC1.
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-phenoxybutanamide?
The InChIKey is NBIWKAVLZXBEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3/c1-3-27(40-25-11-5-4-6-12-25)31(38)36(24-9-7-8-10-24)19-20-37-30(23-13-14-28(39-2)26(32)21-23)34-29(35-37)22-15-17-33-18-16-22/h4-6,11-18,21,24,27H,3,7-10,19-20H2,1-2H3.
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-phenoxybutanamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-phenoxybutanamide has a molecular weight of 560.10 g/mol, XLogP of 6.30, 11 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-phenoxybutanamide is sourced from PubChem (CID 67522213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).