benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide

C43H39ClF6N6O5 — CID 157299761

IUPACbenzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C1.CN1CCc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2C1.NC(=O)c1ccccc1
InChIInChI=1S/C19H16F6N2O.C17H16ClN3O3.C7H7NO/c1-27-5-4-11-2-3-16(8-13(11)10-27)26-17(28)12-6-14(18(20,21)22)9-15(7-12)19(23,24)25;1-20-7-6-11-2-4-14(8-13(11)10-20)19-17(22)12-3-5-15(18)16(9-12)21(23)24;8-7(9)6-4-2-1-3-5-6/h2-3,6-9H,4-5,10H2,1H3,(H,26,28);2-5,8-9H,6-7,10H2,1H3,(H,19,22);1-5H,(H2,8,9)
InChIKeyBBTMLOLTNYOIRY-UHFFFAOYSA-N
MW869.26 g/mol
LogP9.24
Rot. Bonds6

About benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide

benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 157299761) has the molecular formula C43H39ClF6N6O5 and a molecular weight of 869.26 g/mol. Its IUPAC name is benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Namebenzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID157299761
Molecular FormulaC43H39ClF6N6O5
Molecular Weight869.26 g/mol
Exact Mass868.26
IUPAC Namebenzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C1.CN1CCc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2C1.NC(=O)c1ccccc1
InChIInChI=1S/C19H16F6N2O.C17H16ClN3O3.C7H7NO/c1-27-5-4-11-2-3-16(8-13(11)10-27)26-17(28)12-6-14(18(20,21)22)9-15(7-12)19(23,24)25;1-20-7-6-11-2-4-14(8-13(11)10-20)19-17(22)12-3-5-15(18)16(9-12)21(23)24;8-7(9)6-4-2-1-3-5-6/h2-3,6-9H,4-5,10H2,1H3,(H,26,28);2-5,8-9H,6-7,10H2,1H3,(H,19,22);1-5H,(H2,8,9)
InChIKeyBBTMLOLTNYOIRY-UHFFFAOYSA-N
XLogP9.24
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.26
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54162775
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
CID 142644342
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
N-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 25298907
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703

Frequently Asked Questions

What is the IUPAC name of benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide (CID 157299761) is benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide is CN1CCc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C1.CN1CCc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2C1.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BBTMLOLTNYOIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O.C17H16ClN3O3.C7H7NO/c1-27-5-4-11-2-3-16(8-13(11)10-27)26-17(28)12-6-14(18(20,21)22)9-15(7-12)19(23,24)25;1-20-7-6-11-2-4-14(8-13(11)10-20)19-17(22)12-3-5-15(18)16(9-12)21(23)24;8-7(9)6-4-2-1-3-5-6/h2-3,6-9H,4-5,10H2,1H3,(H,26,28);2-5,8-9H,6-7,10H2,1H3,(H,19,22);1-5H,(H2,8,9).
What are the key properties of benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide?
benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 869.26 g/mol, XLogP of 9.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;4-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 157299761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).