N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide

C33H37F3N4O2 — CID 142917632

IUPACN-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide
SMILESCCC(=O)NC1CC(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)=CC=C1F
InChIInChI=1S/C33H37F3N4O2/c1-3-31(41)37-30-21-24(5-14-29(30)36)23-15-19-39(20-16-23)17-4-18-40-22(2)38-33(32(40)42,25-6-10-27(34)11-7-25)26-8-12-28(35)13-9-26/h5-14,23,30H,3-4,15-21H2,1-2H3,(H,37,41)
InChIKeyNVOHFBUJVKKKHN-UHFFFAOYSA-N
MW578.68 g/mol
LogP5.65
Rot. Bonds9

About N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide

N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide (PubChem CID 142917632) has the molecular formula C33H37F3N4O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide
PubChem CID142917632
Molecular FormulaC33H37F3N4O2
Molecular Weight578.68 g/mol
Exact Mass578.29
IUPAC NameN-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide
SMILESCCC(=O)NC1CC(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)=CC=C1F
InChIInChI=1S/C33H37F3N4O2/c1-3-31(41)37-30-21-24(5-14-29(30)36)23-15-19-39(20-16-23)17-4-18-40-22(2)38-33(32(40)42,25-6-10-27(34)11-7-25)26-8-12-28(35)13-9-26/h5-14,23,30H,3-4,15-21H2,1-2H3,(H,37,41)
InChIKeyNVOHFBUJVKKKHN-UHFFFAOYSA-N
XLogP5.65
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917397
5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 142917262
methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate
CID 142917626
3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 10256086
3-[3-[4-(3a,4-dihydro-1H-benzimidazol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917311
(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917746
(5R)-3-[3-[4-(5-aminocyclohexa-1,3-dien-1-yl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)-2,5-dimethylimidazol-4-one
CID 142917573
5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]imidazol-4-one
CID 10439243
3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917451
3-[3-[4-(4-cyclopropylphenyl)piperidin-1-yl]propyl]-2-(dimethylamino)-5,5-bis(4-fluorophenyl)imidazol-4-one
CID 142917255
5-(4-fluorophenyl)-2-methyl-5-propyl-3-[3-(4-pyridin-3-ylpiperidin-1-yl)propyl]imidazol-4-one
CID 142917575
5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 10054333

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide?
The IUPAC name of N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide (CID 142917632) is N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide.
What is the SMILES notation for N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide?
The canonical SMILES for N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide is CCC(=O)NC1CC(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)=CC=C1F.
What is the InChIKey of N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide?
The InChIKey is NVOHFBUJVKKKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O2/c1-3-31(41)37-30-21-24(5-14-29(30)36)23-15-19-39(20-16-23)17-4-18-40-22(2)38-33(32(40)42,25-6-10-27(34)11-7-25)26-8-12-28(35)13-9-26/h5-14,23,30H,3-4,15-21H2,1-2H3,(H,37,41).
What are the key properties of N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide?
N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide has a molecular weight of 578.68 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide is sourced from PubChem (CID 142917632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).