4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

C29H31F2N5O2 — CID 136656022

IUPAC4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2cc(=O)[nH]c(C)n2)CC1
InChIInChI=1S/C29H31F2N5O2/c1-19-32-26(18-27(37)33-19)21-12-16-35(17-13-21)14-3-15-36-20(2)34-29(28(36)38,22-4-8-24(30)9-5-22)23-6-10-25(31)11-7-23/h4-11,18,21H,3,12-17H2,1-2H3,(H,32,33,37)
InChIKeyHKSCFQZGJCOPRW-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.13
Rot. Bonds7

About 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136656022) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136656022
Molecular FormulaC29H31F2N5O2
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2cc(=O)[nH]c(C)n2)CC1
InChIInChI=1S/C29H31F2N5O2/c1-19-32-26(18-27(37)33-19)21-12-16-35(17-13-21)14-3-15-36-20(2)34-29(28(36)38,22-4-8-24(30)9-5-22)23-6-10-25(31)11-7-23/h4-11,18,21H,3,12-17H2,1-2H3,(H,32,33,37)
InChIKeyHKSCFQZGJCOPRW-UHFFFAOYSA-N
XLogP4.13
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-4-methyl-N-(1-methyl-6-oxo-2-phenylpyrimidin-5-yl)pentanamide
CID 44344798
7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one
CID 90654728
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(4-fluorophenyl)methyl]acetamide
CID 46981837
2-[6-Benzyl-4-oxo-2-(propan-2-YL)-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL]-N-[(4-fluorophenyl)methyl]acetamide
CID 53143482
2-[6-Benzyl-4-oxo-2-(propan-2-YL)-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL]-N-[(2-fluorophenyl)methyl]acetamide
CID 53143487
2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]acetamide
CID 136216801
2-[(3-Fluorophenyl)methyl]-6-(2-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 156601803
6-[1-(3-Fluorophenyl)cyclopentanecarbonyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137095094
N-(2,9-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-3,3-diphenylpropanamide
CID 18566207
2-(4-fluorophenyl)-N-{2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acetamide
CID 44009916
N-{2,7-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-2-(4-fluorophenyl)acetamide
CID 44010004
N-{2,8-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-2-(4-fluorophenyl)acetamide
CID 44826686

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 136656022) is 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2cc(=O)[nH]c(C)n2)CC1.
What is the InChIKey of 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HKSCFQZGJCOPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-19-32-26(18-27(37)33-19)21-12-16-35(17-13-21)14-3-15-36-20(2)34-29(28(36)38,22-4-8-24(30)9-5-22)23-6-10-25(31)11-7-23/h4-11,18,21H,3,12-17H2,1-2H3,(H,32,33,37).
What are the key properties of 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 519.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136656022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).