3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

C29H31F4N3O4S — CID 10008628

About 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 10008628) has the molecular formula C29H31F4N3O4S and a molecular weight of 593.64 g/mol. Its IUPAC name is 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
• PubChem CID: 10008628
• Molecular Formula: C29H31F4N3O4S
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.20
• IUPAC Name: 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)OC2CCN(Cc3ccc(F)cc3)CC2)C(=S)N1
• InChI: InChI=1S/C29H31F4N3O4S/c1-17(2)39-26(37)24-18(3)34-27(41)36(25(24)22-6-4-5-7-23(22)29(31,32)33)28(38)40-21-12-14-35(15-13-21)16-19-8-10-20(30)11-9-19/h4-11,17,21,25H,12-16H2,1-3H3,(H,34,41)
• InChIKey: PVHAOVFTSIKBDF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?

The IUPAC name of 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 10008628) is 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)OC2CCN(Cc3ccc(F)cc3)CC2)C(=S)N1.

What is the InChIKey of 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?

The InChIKey is PVHAOVFTSIKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O4S/c1-17(2)39-26(37)24-18(3)34-27(41)36(25(24)22-6-4-5-7-23(22)29(31,32)33)28(38)40-21-12-14-35(15-13-21)16-19-8-10-20(30)11-9-19/h4-11,17,21,25H,12-16H2,1-3H3,(H,34,41).

What are the key properties of 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?

3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 593.64 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 10008628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).