2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide

C30H35F3N2O3 — CID 134188696

IUPAC2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CCCC(C(=O)c3ccc(C(C)(F)F)cc3F)C1)CC=2
InChIInChI=1S/C30H35F3N2O3/c1-19-24(29(37)34-12-14-38-3)9-7-21-11-13-35(18-26(19)21)17-20-5-4-6-22(15-20)28(36)25-10-8-23(16-27(25)31)30(2,32)33/h7-11,16,18,20,22H,4-6,12-15,17H2,1-3H3,(H,34,37)
InChIKeyWUNKXUUMXHSHSE-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.15
Rot. Bonds9

About 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide

2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide (PubChem CID 134188696) has the molecular formula C30H35F3N2O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
PubChem CID134188696
Molecular FormulaC30H35F3N2O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Name2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CCCC(C(=O)c3ccc(C(C)(F)F)cc3F)C1)CC=2
InChIInChI=1S/C30H35F3N2O3/c1-19-24(29(37)34-12-14-38-3)9-7-21-11-13-35(18-26(19)21)17-20-5-4-6-22(15-20)28(36)25-10-8-23(16-27(25)31)30(2,32)33/h7-11,16,18,20,22H,4-6,12-15,17H2,1-3H3,(H,34,37)
InChIKeyWUNKXUUMXHSHSE-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824
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CID 123958783
[2-(azetidin-3-ylmethyl)-8-ethylidene-3H-isoquinolin-7-ylidene]-(2-methoxyethylamino)methanolate
CID 123967374
2-fluoro-N-[(3-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 103733972
2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
CID 144747641
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CID 62509050
N-(3-cyclopentylpropyl)-2-fluoro-4-hydroxybenzamide
CID 103940047
(3-ethylcyclohexyl)-(4-fluoro-2-methylphenyl)methanone
CID 65401304
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide
CID 143467098
N-[(3-aminocyclohexyl)methyl]-2-fluoro-4-methoxybenzamide
CID 106123955
2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123774959
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide (CID 134188696) is 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide is COCCNC(=O)c1ccc2c(c1C)=CN(CC1CCCC(C(=O)c3ccc(C(C)(F)F)cc3F)C1)CC=2.
What is the InChIKey of 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The InChIKey is WUNKXUUMXHSHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O3/c1-19-24(29(37)34-12-14-38-3)9-7-21-11-13-35(18-26(19)21)17-20-5-4-6-22(15-20)28(36)25-10-8-23(16-27(25)31)30(2,32)33/h7-11,16,18,20,22H,4-6,12-15,17H2,1-3H3,(H,34,37).
What are the key properties of 2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 4.15, 9 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-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide is sourced from PubChem (CID 134188696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).