2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide

C32H36F2N2O3 — CID 144747641

IUPAC2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
SMILESC=CC(F)(F)c1ccc(C(=O)C2CCC(CN3C=c4cc(C(=O)NCCOCC)c(C)cc4=CC3=C)C2)cc1
InChIInChI=1S/C32H36F2N2O3/c1-5-32(33,34)28-11-9-24(10-12-28)30(37)25-8-7-23(17-25)19-36-20-27-18-29(31(38)35-13-14-39-6-2)21(3)15-26(27)16-22(36)4/h5,9-12,15-16,18,20,23,25H,1,4,6-8,13-14,17,19H2,2-3H3,(H,35,38)
InChIKeyXUHJQUKWKPXTDY-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.69
Rot. Bonds11

About 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide

2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide (PubChem CID 144747641) has the molecular formula C32H36F2N2O3 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
PubChem CID144747641
Molecular FormulaC32H36F2N2O3
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
SMILESC=CC(F)(F)c1ccc(C(=O)C2CCC(CN3C=c4cc(C(=O)NCCOCC)c(C)cc4=CC3=C)C2)cc1
InChIInChI=1S/C32H36F2N2O3/c1-5-32(33,34)28-11-9-24(10-12-28)30(37)25-8-7-23(17-25)19-36-20-27-18-29(31(38)35-13-14-39-6-2)21(3)15-26(27)16-22(36)4/h5,9-12,15-16,18,20,23,25H,1,4,6-8,13-14,17,19H2,2-3H3,(H,35,38)
InChIKeyXUHJQUKWKPXTDY-UHFFFAOYSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
CID 123748350
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
5-amino-N-(2-ethoxyethyl)-2-methylbenzamide;hydrochloride
CID 120620370
2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123619479
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide
CID 176531892
2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
CID 134188696
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581997
5-amino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide;hydrochloride
CID 120620047
4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
CID 86919802
N-(2-but-3-enoxyethyl)-4-fluoro-3-methylbenzamide
CID 103855610

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
The IUPAC name of 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide (CID 144747641) is 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide.
What is the SMILES notation for 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
The canonical SMILES for 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide is C=CC(F)(F)c1ccc(C(=O)C2CCC(CN3C=c4cc(C(=O)NCCOCC)c(C)cc4=CC3=C)C2)cc1.
What is the InChIKey of 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
The InChIKey is XUHJQUKWKPXTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N2O3/c1-5-32(33,34)28-11-9-24(10-12-28)30(37)25-8-7-23(17-25)19-36-20-27-18-29(31(38)35-13-14-39-6-2)21(3)15-26(27)16-22(36)4/h5,9-12,15-16,18,20,23,25H,1,4,6-8,13-14,17,19H2,2-3H3,(H,35,38).
What are the key properties of 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide is sourced from PubChem (CID 144747641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).