methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C32H38F2N4O2 — CID 10578548

About methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10578548) has the molecular formula C32H38F2N4O2 and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10578548
• Molecular Formula: C32H38F2N4O2
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C32H38F2N4O2/c1-22(20-37-17-14-32(21-35,15-18-37)26-10-6-5-7-11-26)9-8-16-38-24(3)36-23(2)29(31(39)40-4)30(38)25-12-13-27(33)28(34)19-25/h5-7,10-13,19,22,30H,8-9,14-18,20H2,1-4H3/t22-,30?/m0/s1
• InChIKey: IYHKQABMQSZQIQ-VUUJKMBOSA-N
• XLogP: 6.16
• TPSA: 68.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10578548) is methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The InChIKey is IYHKQABMQSZQIQ-VUUJKMBOSA-N. The full InChI is InChI=1S/C32H38F2N4O2/c1-22(20-37-17-14-32(21-35,15-18-37)26-10-6-5-7-11-26)9-8-16-38-24(3)36-23(2)29(31(39)40-4)30(38)25-12-13-27(33)28(34)19-25/h5-7,10-13,19,22,30H,8-9,14-18,20H2,1-4H3/t22-,30?/m0/s1.

What are the key properties of methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4S)-5-(4-cyano-4-phenylpiperidin-1-yl)-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10578548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).