6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C32H25F6N3O3 — CID 157027916

About 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027916) has the molecular formula C32H25F6N3O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157027916
• Molecular Formula: C32H25F6N3O3
• Molecular Weight: 613.56 g/mol
• Exact Mass: 613.18
• IUPAC Name: 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(C(O)c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C32H25F6N3O3/c33-31(34,35)22-14-20(15-23(16-22)32(36,37)38)18-5-4-6-19(13-18)26(42)28(44)41-12-9-25-24(17-41)27(43)40-29(39-25)30(10-11-30)21-7-2-1-3-8-21/h1-8,13-16,26,42H,9-12,17H2,(H,39,40,43)
• InChIKey: DLCPLDLUJVCMJD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157027916) is 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C(O)c1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is DLCPLDLUJVCMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F6N3O3/c33-31(34,35)22-14-20(15-23(16-22)32(36,37)38)18-5-4-6-19(13-18)26(42)28(44)41-12-9-25-24(17-41)27(43)40-29(39-25)30(10-11-30)21-7-2-1-3-8-21/h1-8,13-16,26,42H,9-12,17H2,(H,39,40,43).

What are the key properties of 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 613.56 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).