[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium

C28H45F2N7O+2 — CID 154690250

IUPAC[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium
SMILESCNCC(c1cc2c(cc1C(F)F)/[N+](=C(\N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2)C(C)[NH3+]
InChIInChI=1S/C28H43F2N7O/c1-17(31)23(15-33-3)21-13-19-5-4-11-37(26(19)14-22(21)27(29)30)28(32)24-16-36(18(2)38)12-8-25(24)35-20-6-9-34-10-7-20/h13-14,17,20,23,27,33-34H,4-12,15-16,31H2,1-3H3,(H2,32,35)/p+2
InChIKeyZBZATLPHMXIDTA-UHFFFAOYSA-P
MW533.71 g/mol
LogP1.35
Rot. Bonds8

About [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium

[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium (PubChem CID 154690250) has the molecular formula C28H45F2N7O+2 and a molecular weight of 533.71 g/mol. Its IUPAC name is [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium.

Molecular Properties

Compound Name[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium
PubChem CID154690250
Molecular FormulaC28H45F2N7O+2
Molecular Weight533.71 g/mol
Exact Mass533.36
IUPAC Name[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium
SMILESCNCC(c1cc2c(cc1C(F)F)/[N+](=C(\N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2)C(C)[NH3+]
InChIInChI=1S/C28H43F2N7O/c1-17(31)23(15-33-3)21-13-19-5-4-11-37(26(19)14-22(21)27(29)30)28(32)24-16-36(18(2)38)12-8-25(24)35-20-6-9-34-10-7-20/h13-14,17,20,23,27,33-34H,4-12,15-16,31H2,1-3H3,(H2,32,35)/p+2
InChIKeyZBZATLPHMXIDTA-UHFFFAOYSA-P
XLogP1.35
TPSA113.07 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[1-[2-(2,4-dimethylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
CID 24861617
3-[4-(4-Methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58576628
4-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazin-2-one
CID 71027656
2,2,2-trifluoro-N-(3-fluoro-4-propylphenyl)-N-[(8-methyl-1,2,3,4-tetrahydroquinolin-7-yl)methyl]acetamide
CID 89063005
2,2,2-trifluoro-1-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 118396249
2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 118396251
N-[6-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 123549965
N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141460
5-[7-(1,2-difluoroethyl)-6-(6-methylhepta-1,2,3,5-tetraen-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
CID 139398470
1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398602
N-[1-[2-(2,4-dimethylphenyl)-1-[4-(2-fluoropropan-2-yl)phenyl]-6-oxopyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
CID 143596280
5-[7-(difluoromethyl)-6-(1-methyl-2-oxopyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090836

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium?
The IUPAC name of [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium (CID 154690250) is [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium.
What is the SMILES notation for [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium?
The canonical SMILES for [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium is CNCC(c1cc2c(cc1C(F)F)/[N+](=C(\N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2)C(C)[NH3+].
What is the InChIKey of [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium?
The InChIKey is ZBZATLPHMXIDTA-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H43F2N7O/c1-17(31)23(15-33-3)21-13-19-5-4-11-37(26(19)14-22(21)27(29)30)28(32)24-16-36(18(2)38)12-8-25(24)35-20-6-9-34-10-7-20/h13-14,17,20,23,27,33-34H,4-12,15-16,31H2,1-3H3,(H2,32,35)/p+2.
What are the key properties of [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium?
[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium has a molecular weight of 533.71 g/mol, XLogP of 1.35, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium is sourced from PubChem (CID 154690250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).