4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C31H36F2N4O6 — CID 10651178

IUPAC4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N(C(=O)NCC[C@H](C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C31H36F2N4O6/c1-4-24-25(27(38)39)26(20-10-11-22(32)23(33)18-20)37(30(42)35-24)29(41)34-15-12-19(2)36-16-13-31(14-17-36,28(40)43-3)21-8-6-5-7-9-21/h5-11,18-19,26H,4,12-17H2,1-3H3,(H,34,41)(H,35,42)(H,38,39)/t19-,26?/m0/s1
InChIKeyNCSGWJMWJXVTLP-SXMXNQBWSA-N
MW598.65 g/mol
LogP4.47
Rot. Bonds9

About 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 10651178) has the molecular formula C31H36F2N4O6 and a molecular weight of 598.65 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID10651178
Molecular FormulaC31H36F2N4O6
Molecular Weight598.65 g/mol
Exact Mass598.26
IUPAC Name4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N(C(=O)NCC[C@H](C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C31H36F2N4O6/c1-4-24-25(27(38)39)26(20-10-11-22(32)23(33)18-20)37(30(42)35-24)29(41)34-15-12-19(2)36-16-13-31(14-17-36,28(40)43-3)21-8-6-5-7-9-21/h5-11,18-19,26H,4,12-17H2,1-3H3,(H,34,41)(H,35,42)(H,38,39)/t19-,26?/m0/s1
InChIKeyNCSGWJMWJXVTLP-SXMXNQBWSA-N
XLogP4.47
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 10651178) is 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CCC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N(C(=O)NCC[C@H](C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1.
What is the InChIKey of 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is NCSGWJMWJXVTLP-SXMXNQBWSA-N. The full InChI is InChI=1S/C31H36F2N4O6/c1-4-24-25(27(38)39)26(20-10-11-22(32)23(33)18-20)37(30(42)35-24)29(41)34-15-12-19(2)36-16-13-31(14-17-36,28(40)43-3)21-8-6-5-7-9-21/h5-11,18-19,26H,4,12-17H2,1-3H3,(H,34,41)(H,35,42)(H,38,39)/t19-,26?/m0/s1.
What are the key properties of 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 598.65 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 10651178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).