N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

C29H24F6N2O3 — CID 91606061

IUPACN-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c1)=NC(C)(C)C2
InChIInChI=1S/C29H24F6N2O3/c1-27(2)15-17-7-8-22(40-3)13-23(17)24(37-27)14-25(38)16-5-4-6-21(11-16)36-26(39)18-9-19(28(30,31)32)12-20(10-18)29(33,34)35/h4-13H,14-15H2,1-3H3,(H,36,39)
InChIKeyKEMITISEXQUPSB-UHFFFAOYSA-N
MW562.51 g/mol
LogP7.38
Rot. Bonds6

About N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 91606061) has the molecular formula C29H24F6N2O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID91606061
Molecular FormulaC29H24F6N2O3
Molecular Weight562.51 g/mol
Exact Mass562.17
IUPAC NameN-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c1)=NC(C)(C)C2
InChIInChI=1S/C29H24F6N2O3/c1-27(2)15-17-7-8-22(40-3)13-23(17)24(37-27)14-25(38)16-5-4-6-21(11-16)36-26(39)18-9-19(28(30,31)32)12-20(10-18)29(33,34)35/h4-13H,14-15H2,1-3H3,(H,36,39)
InChIKeyKEMITISEXQUPSB-UHFFFAOYSA-N
XLogP7.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
CID 91297176
2-(4-chlorophenoxy)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]pyridine-3-carboxamide
CID 91347149
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 91606061) is N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c1)=NC(C)(C)C2.
What is the InChIKey of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KEMITISEXQUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O3/c1-27(2)15-17-7-8-22(40-3)13-23(17)24(37-27)14-25(38)16-5-4-6-21(11-16)36-26(39)18-9-19(28(30,31)32)12-20(10-18)29(33,34)35/h4-13H,14-15H2,1-3H3,(H,36,39).
What are the key properties of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 562.51 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 91606061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).