3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one

C30H31F3N4O2 — CID 170160808

About 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one

3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one (PubChem CID 170160808) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one.

Molecular Properties

• Compound Name: 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one
• PubChem CID: 170160808
• Molecular Formula: C30H31F3N4O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one
• SMILES: Cc1cc(CN2CCC(F)(F)C(C)C2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12
• InChI: InChI=1S/C30H31F3N4O2/c1-18-11-20(15-37-10-9-29(31,32)19(2)14-37)12-24-26(38)25(16-39-27(18)24)21-5-4-6-23(13-21)30(33,22-7-8-22)28-35-34-17-36(28)3/h4-6,11-13,16-17,19,22H,7-10,14-15H2,1-3H3
• InChIKey: AWYKMGFPVZDMQR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one?

The IUPAC name of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one (CID 170160808) is 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one.

What is the SMILES notation for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one?

The canonical SMILES for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one is Cc1cc(CN2CCC(F)(F)C(C)C2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12.

What is the InChIKey of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one?

The InChIKey is AWYKMGFPVZDMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-18-11-20(15-37-10-9-29(31,32)19(2)14-37)12-24-26(38)25(16-39-27(18)24)21-5-4-6-23(13-21)30(33,22-7-8-22)28-35-34-17-36(28)3/h4-6,11-13,16-17,19,22H,7-10,14-15H2,1-3H3.

What are the key properties of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one?

3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one has a molecular weight of 536.60 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-methylchromen-4-one is sourced from PubChem (CID 170160808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).