N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

C29H26F3N3O2 — CID 11627541

IUPACN-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C29H26F3N3O2/c1-19-2-7-25(16-26(19)21-4-3-20-8-9-33-17-24(20)14-21)34-28(36)22-5-6-23(27(15-22)29(30,31)32)18-35-10-12-37-13-11-35/h2-9,14-17H,10-13,18H2,1H3,(H,34,36)
InChIKeyWEZAETNOOOWBEV-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.31
Rot. Bonds5

About N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 11627541) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID11627541
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC NameN-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C29H26F3N3O2/c1-19-2-7-25(16-26(19)21-4-3-20-8-9-33-17-24(20)14-21)34-28(36)22-5-6-23(27(15-22)29(30,31)32)18-35-10-12-37-13-11-35/h2-9,14-17H,10-13,18H2,1H3,(H,34,36)
InChIKeyWEZAETNOOOWBEV-UHFFFAOYSA-N
XLogP6.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 11627541) is N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.
What is the InChIKey of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is WEZAETNOOOWBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c1-19-2-7-25(16-26(19)21-4-3-20-8-9-33-17-24(20)14-21)34-28(36)22-5-6-23(27(15-22)29(30,31)32)18-35-10-12-37-13-11-35/h2-9,14-17H,10-13,18H2,1H3,(H,34,36).
What are the key properties of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 505.54 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11627541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).