N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide

C24H30F4N4O4 — CID 59311291

About N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide

N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 59311291) has the molecular formula C24H30F4N4O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
• PubChem CID: 59311291
• Molecular Formula: C24H30F4N4O4
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
• SMILES: O=C(NCCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C24H30F4N4O4/c25-17-12-16-19(13-18(17)30-14-6-2-1-3-7-14)32(15-8-4-5-9-15)23(36)31(22(16)35)11-10-29-21(34)20(33)24(26,27)28/h12-15,20,30,33H,1-11H2,(H,29,34)
• InChIKey: MTLWIOMFBKNUPV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 105.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The IUPAC name of N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 59311291) is N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide.

What is the SMILES notation for N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The canonical SMILES for N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide is O=C(NCCn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C2CCCC2)c1=O)C(O)C(F)(F)F.

What is the InChIKey of N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The InChIKey is MTLWIOMFBKNUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4N4O4/c25-17-12-16-19(13-18(17)30-14-6-2-1-3-7-14)32(15-8-4-5-9-15)23(36)31(22(16)35)11-10-29-21(34)20(33)24(26,27)28/h12-15,20,30,33H,1-11H2,(H,29,34).

What are the key properties of N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide?

N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 514.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 59311291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).