2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide

C28H26Cl2FN5O2 — CID 67521830

IUPAC2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2c(F)cccc2Cl)C2CCCC2)cc1Cl
InChIInChI=1S/C28H26Cl2FN5O2/c1-38-24-10-9-19(17-22(24)30)27-33-26(18-11-13-32-14-12-18)34-36(27)16-15-35(20-5-2-3-6-20)28(37)25-21(29)7-4-8-23(25)31/h4,7-14,17,20H,2-3,5-6,15-16H2,1H3
InChIKeySXWDMIGDUDESHG-UHFFFAOYSA-N
MW554.45 g/mol
LogP6.55
Rot. Bonds8

About 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide

2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide (PubChem CID 67521830) has the molecular formula C28H26Cl2FN5O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide
PubChem CID67521830
Molecular FormulaC28H26Cl2FN5O2
Molecular Weight554.45 g/mol
Exact Mass553.14
IUPAC Name2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2c(F)cccc2Cl)C2CCCC2)cc1Cl
InChIInChI=1S/C28H26Cl2FN5O2/c1-38-24-10-9-19(17-22(24)30)27-33-26(18-11-13-32-14-12-18)34-36(27)16-15-35(20-5-2-3-6-20)28(37)25-21(29)7-4-8-23(25)31/h4,7-14,17,20H,2-3,5-6,15-16H2,1H3
InChIKeySXWDMIGDUDESHG-UHFFFAOYSA-N
XLogP6.55
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide (CID 67521830) is 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2c(F)cccc2Cl)C2CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide?
The InChIKey is SXWDMIGDUDESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O2/c1-38-24-10-9-19(17-22(24)30)27-33-26(18-11-13-32-14-12-18)34-36(27)16-15-35(20-5-2-3-6-20)28(37)25-21(29)7-4-8-23(25)31/h4,7-14,17,20H,2-3,5-6,15-16H2,1H3.
What are the key properties of 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide?
2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide has a molecular weight of 554.45 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-6-fluorobenzamide is sourced from PubChem (CID 67521830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).