3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide

C22H28FN3O2 — CID 130254449

IUPAC3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC1CC(NC(=O)C2=CC(N3CCN(C(=O)C4CC4)CC3)CC=C2)=CC=C1F
InChIInChI=1S/C22H28FN3O2/c1-15-13-18(7-8-20(15)23)24-21(27)17-3-2-4-19(14-17)25-9-11-26(12-10-25)22(28)16-5-6-16/h2-3,7-8,14-16,19H,4-6,9-13H2,1H3,(H,24,27)
InChIKeyDSJDEFINVAMBFC-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.69
Rot. Bonds4

About 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide

3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 130254449) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID130254449
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC1CC(NC(=O)C2=CC(N3CCN(C(=O)C4CC4)CC3)CC=C2)=CC=C1F
InChIInChI=1S/C22H28FN3O2/c1-15-13-18(7-8-20(15)23)24-21(27)17-3-2-4-19(14-17)25-9-11-26(12-10-25)22(28)16-5-6-16/h2-3,7-8,14-16,19H,4-6,9-13H2,1H3,(H,24,27)
InChIKeyDSJDEFINVAMBFC-UHFFFAOYSA-N
XLogP2.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carboxamide
CID 97611746
4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89672806
1-cyclopropyl-8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-7-fluoro-9-methylquinolizin-4-one
CID 149161152
N-[(5R)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]-6-(5-fluorocyclohexa-2,4-dien-1-yl)-1,2-dihydropyridine-3-carboxamide
CID 163670677
4-tert-butyl-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-oxo-1H-pyridin-3-yl]cyclohexa-2,4-diene-1-carboxamide
CID 163765707
2-oxo-6-propan-2-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyridine-4-carboxamide
CID 132303843
[(1E,3E)-4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)amino]cycloocta-1,3,6-trien-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 144264089
5-[2-[(4-acetylpiperazin-1-yl)methyl]-1,2-dihydropyridin-6-yl]-3-ethyl-6-methyl-1H-pyridin-2-one
CID 69539416
ethane;[(1E,3E)-4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)amino]cycloocta-1,3,6-trien-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 144264088
1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone
CID 146340692
5-[(3S)-3-methylpiperazin-1-yl]-3-propan-2-yl-1H-pyridin-2-one
CID 153622832
5-(2-methylpiperazin-1-yl)-3-propan-2-yl-1H-pyridin-2-one
CID 153623206

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide (CID 130254449) is 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide is CC1CC(NC(=O)C2=CC(N3CCN(C(=O)C4CC4)CC3)CC=C2)=CC=C1F.
What is the InChIKey of 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is DSJDEFINVAMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-15-13-18(7-8-20(15)23)24-21(27)17-3-2-4-19(14-17)25-9-11-26(12-10-25)22(28)16-5-6-16/h2-3,7-8,14-16,19H,4-6,9-13H2,1H3,(H,24,27).
What are the key properties of 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide?
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 385.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 130254449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).