[2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium

C31H32F5N4O2+ — CID 144505842

IUPAC[2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium
SMILES[H]/N=C(/C1=C([NH2+]CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(OC)cc2C)CCCC1)C(F)(F)F
InChIInChI=1S/C31H31F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-38-29(24)27(15-19-13-20(32)16-21(33)14-19)40-28(41)17-39-26-8-4-3-6-25(26)30(37)31(34,35)36/h5,7,9-14,16,27,37,39H,3-4,6,8,15,17H2,1-2H3,(H,40,41)/p+1/b37-30-
InChIKeyHILTYJKZXOZYJK-ONQIKCEGSA-O
MW587.61 g/mol
LogP5.72
Rot. Bonds10

About [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium

[2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium (PubChem CID 144505842) has the molecular formula C31H32F5N4O2+ and a molecular weight of 587.61 g/mol. Its IUPAC name is [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium.

Molecular Properties

Compound Name[2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium
PubChem CID144505842
Molecular FormulaC31H32F5N4O2+
Molecular Weight587.61 g/mol
Exact Mass587.24
IUPAC Name[2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium
SMILES[H]/N=C(/C1=C([NH2+]CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(OC)cc2C)CCCC1)C(F)(F)F
InChIInChI=1S/C31H31F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-38-29(24)27(15-19-13-20(32)16-21(33)14-19)40-28(41)17-39-26-8-4-3-6-25(26)30(37)31(34,35)36/h5,7,9-14,16,27,37,39H,3-4,6,8,15,17H2,1-2H3,(H,40,41)/p+1/b37-30-
InChIKeyHILTYJKZXOZYJK-ONQIKCEGSA-O
XLogP5.72
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium with MolForge

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Related Compounds

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3-(1-Butyl-4-methoxy-naphthalen-2-yl)-N-(1-methyl-4-pyridin-3-yl-butyl)-acrylamide
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2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 11081493
2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-yl-methyl)-acetamide
CID 11812976
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(E)-5,5-bis(4-methoxyphenyl)-N-[4-(3-pyridinyl) butyl]-2,4-pentadienamide
CID 14347337
(E)-5,5-bis(4-methoxyphenyl)-N-[1,1-dimethyl-4-(3-pyridinyl)butyl]-2,4-pentadienamide
CID 14347338
5,5-Bis-(3-methoxy-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347354
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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium?
The IUPAC name of [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium (CID 144505842) is [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium.
What is the SMILES notation for [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium?
The canonical SMILES for [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium is [H]/N=C(/C1=C([NH2+]CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(OC)cc2C)CCCC1)C(F)(F)F.
What is the InChIKey of [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium?
The InChIKey is HILTYJKZXOZYJK-ONQIKCEGSA-O. The full InChI is InChI=1S/C31H31F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-38-29(24)27(15-19-13-20(32)16-21(33)14-19)40-28(41)17-39-26-8-4-3-6-25(26)30(37)31(34,35)36/h5,7,9-14,16,27,37,39H,3-4,6,8,15,17H2,1-2H3,(H,40,41)/p+1/b37-30-.
What are the key properties of [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium?
[2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium has a molecular weight of 587.61 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-[2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-yl]azanium is sourced from PubChem (CID 144505842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).