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

C29H29ClFN5O2 — CID 67521795

IUPACN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-fluoro-2-methylbenzamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cccc(F)c2C)C2CCCC2)cc1Cl
InChIInChI=1S/C29H29ClFN5O2/c1-19-23(8-5-9-25(19)31)29(37)35(22-6-3-4-7-22)16-17-36-28(21-10-11-26(38-2)24(30)18-21)33-27(34-36)20-12-14-32-15-13-20/h5,8-15,18,22H,3-4,6-7,16-17H2,1-2H3
InChIKeyITQACQXTAYRTGB-UHFFFAOYSA-N
MW534.04 g/mol
LogP6.20
Rot. Bonds8

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-fluoro-2-methylbenzamide (PubChem CID 67521795) has the molecular formula C29H29ClFN5O2 and a molecular weight of 534.04 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-fluoro-2-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-fluoro-2-methylbenzamide
PubChem CID67521795
Molecular FormulaC29H29ClFN5O2
Molecular Weight534.04 g/mol
Exact Mass533.20
IUPAC NameN-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-fluoro-2-methylbenzamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cccc(F)c2C)C2CCCC2)cc1Cl
InChIInChI=1S/C29H29ClFN5O2/c1-19-23(8-5-9-25(19)31)29(37)35(22-6-3-4-7-22)16-17-36-28(21-10-11-26(38-2)24(30)18-21)33-27(34-36)20-12-14-32-15-13-20/h5,8-15,18,22H,3-4,6-7,16-17H2,1-2H3
InChIKeyITQACQXTAYRTGB-UHFFFAOYSA-N
XLogP6.20
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 56.20
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-fluoro-2-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-fluoro-2-methylbenzamide (CID 67521795) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-fluoro-2-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-fluoro-2-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-fluoro-2-methylbenzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cccc(F)c2C)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-fluoro-2-methylbenzamide?
The InChIKey is ITQACQXTAYRTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c1-19-23(8-5-9-25(19)31)29(37)35(22-6-3-4-7-22)16-17-36-28(21-10-11-26(38-2)24(30)18-21)33-27(34-36)20-12-14-32-15-13-20/h5,8-15,18,22H,3-4,6-7,16-17H2,1-2H3.
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-3-fluoro-2-methylbenzamide?
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-fluoro-2-methylbenzamide has a molecular weight of 534.04 g/mol, XLogP of 6.20, 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-fluoro-2-methylbenzamide is sourced from PubChem (CID 67521795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).