3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide

C29H32F2N6O3 — CID 10415156

IUPAC3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
SMILESCCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C29H32F2N6O3/c1-2-23-24(26(33)38)25(21-10-9-20(30)17-22(21)31)37(28(40)35-23)27(39)34-13-6-14-36-15-11-29(18-32,12-16-36)19-7-4-3-5-8-19/h3-5,7-10,17,25H,2,6,11-16H2,1H3,(H2,33,38)(H,34,39)(H,35,40)
InChIKeyPGWWSFHSBLBNGD-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.84
Rot. Bonds8

About 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide

3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide (PubChem CID 10415156) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
PubChem CID10415156
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
SMILESCCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C29H32F2N6O3/c1-2-23-24(26(33)38)25(21-10-9-20(30)17-22(21)31)37(28(40)35-23)27(39)34-13-6-14-36-15-11-29(18-32,12-16-36)19-7-4-3-5-8-19/h3-5,7-10,17,25H,2,6,11-16H2,1H3,(H2,33,38)(H,34,39)(H,35,40)
InChIKeyPGWWSFHSBLBNGD-UHFFFAOYSA-N
XLogP3.84
TPSA131.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
The IUPAC name of 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide (CID 10415156) is 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
The canonical SMILES for 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide is CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1.
What is the InChIKey of 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
The InChIKey is PGWWSFHSBLBNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-2-23-24(26(33)38)25(21-10-9-20(30)17-22(21)31)37(28(40)35-23)27(39)34-13-6-14-36-15-11-29(18-32,12-16-36)19-7-4-3-5-8-19/h3-5,7-10,17,25H,2,6,11-16H2,1H3,(H2,33,38)(H,34,39)(H,35,40).
What are the key properties of 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide has a molecular weight of 550.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide is sourced from PubChem (CID 10415156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).