1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide

C23H29FN4O3S — CID 42739229

IUPAC1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
SMILESCc1nc(SCCCC(=O)N2CCC(C(N)=O)CC2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C23H29FN4O3S/c1-15-19(14-16-5-7-18(24)8-6-16)22(31)27(2)23(26-15)32-13-3-4-20(29)28-11-9-17(10-12-28)21(25)30/h5-8,17H,3-4,9-14H2,1-2H3,(H2,25,30)
InChIKeyCWLVKAMDKXOERN-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.41
Rot. Bonds8

About 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide

1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide (PubChem CID 42739229) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
PubChem CID42739229
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
SMILESCc1nc(SCCCC(=O)N2CCC(C(N)=O)CC2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C23H29FN4O3S/c1-15-19(14-16-5-7-18(24)8-6-16)22(31)27(2)23(26-15)32-13-3-4-20(29)28-11-9-17(10-12-28)21(25)30/h5-8,17H,3-4,9-14H2,1-2H3,(H2,25,30)
InChIKeyCWLVKAMDKXOERN-UHFFFAOYSA-N
XLogP2.41
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide (CID 42739229) is 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide is Cc1nc(SCCCC(=O)N2CCC(C(N)=O)CC2)n(C)c(=O)c1Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
The InChIKey is CWLVKAMDKXOERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-15-19(14-16-5-7-18(24)8-6-16)22(31)27(2)23(26-15)32-13-3-4-20(29)28-11-9-17(10-12-28)21(25)30/h5-8,17H,3-4,9-14H2,1-2H3,(H2,25,30).
What are the key properties of 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 42739229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).