4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C28H22F3N3O3 — CID 142446879

IUPAC4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)37-23-9-1-17(2-10-23)15-33-26(35)19-5-3-18(4-6-19)24-14-25(24)27(36)34-22-8-7-21-16-32-12-11-20(21)13-22/h1-13,16,24-25H,14-15H2,(H,33,35)(H,34,36)/t24-,25+/m0/s1
InChIKeyUFNFVCSJYGGAIK-LOSJGSFVSA-N
MW505.50 g/mol
LogP5.81
Rot. Bonds7

About 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 142446879) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID142446879
Molecular FormulaC28H22F3N3O3
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)37-23-9-1-17(2-10-23)15-33-26(35)19-5-3-18(4-6-19)24-14-25(24)27(36)34-22-8-7-21-16-32-12-11-20(21)13-22/h1-13,16,24-25H,14-15H2,(H,33,35)(H,34,36)/t24-,25+/m0/s1
InChIKeyUFNFVCSJYGGAIK-LOSJGSFVSA-N
XLogP5.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide with MolForge

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Related Compounds

4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 159412877
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 140944098
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837
butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 135349551

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 142446879) is 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is UFNFVCSJYGGAIK-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H22F3N3O3/c29-28(30,31)37-23-9-1-17(2-10-23)15-33-26(35)19-5-3-18(4-6-19)24-14-25(24)27(36)34-22-8-7-21-16-32-12-11-20(21)13-22/h1-13,16,24-25H,14-15H2,(H,33,35)(H,34,36)/t24-,25+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 505.50 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 142446879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).