N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H23ClFN5O2 — CID 135578796

About N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135578796) has the molecular formula C27H23ClFN5O2 and a molecular weight of 503.97 g/mol. Its IUPAC name is N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135578796
• Molecular Formula: C27H23ClFN5O2
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.15
• IUPAC Name: N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)NCc2ccccc2)C(c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1
• InChI: InChI=1S/C27H23ClFN5O2/c1-17-24(26(35)30-14-18-6-3-2-4-7-18)25(34-27(33-17)31-16-32-34)19-10-12-20(13-11-19)36-15-21-22(28)8-5-9-23(21)29/h2-13,16,25H,14-15H2,1H3,(H,30,35)(H,31,32,33)
• InChIKey: AWTKENHGEVUHDR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135578796) is N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1.

What is the InChIKey of N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is AWTKENHGEVUHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O2/c1-17-24(26(35)30-14-18-6-3-2-4-7-18)25(34-27(33-17)31-16-32-34)19-10-12-20(13-11-19)36-15-21-22(28)8-5-9-23(21)29/h2-13,16,25H,14-15H2,1H3,(H,30,35)(H,31,32,33).

What are the key properties of N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135578796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).