N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C25H21ClF3N3O4 — CID 134278288

IUPACN-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(NC(=O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C25H21ClF3N3O4/c1-35-20-7-3-14(11-21(20)36-2)24(34)32-10-9-18(17-6-5-16(26)12-19(17)32)31-23(33)15-4-8-22(30-13-15)25(27,28)29/h3-8,11-13,18H,9-10H2,1-2H3,(H,31,33)
InChIKeyMKAKYEICTBUOOG-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.29
Rot. Bonds5

About N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 134278288) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID134278288
Molecular FormulaC25H21ClF3N3O4
Molecular Weight519.91 g/mol
Exact Mass519.12
IUPAC NameN-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(NC(=O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C25H21ClF3N3O4/c1-35-20-7-3-14(11-21(20)36-2)24(34)32-10-9-18(17-6-5-16(26)12-19(17)32)31-23(33)15-4-8-22(30-13-15)25(27,28)29/h3-8,11-13,18H,9-10H2,1-2H3,(H,31,33)
InChIKeyMKAKYEICTBUOOG-UHFFFAOYSA-N
XLogP5.29
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,4-dimethoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-3-(trifluoromethyl)benzamide
CID 134278968
[6-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 12044872
2-chloro-N-[7-chloro-1-(4-methoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]benzamide
CID 134278889
2-chloro-N-[1-methyl-4-[6-(trifluoromethyl)pyridine-3-carbonyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278902
2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278359
N-[4-(3,4-dimethoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-2-fluorobenzamide
CID 134278979
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxybenzamide
CID 17484910
N-[4-(3,4-dimethoxybenzoyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-1,3-thiazole-2-carboxamide
CID 134278366
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108548796
2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1-[(3-methyloxetan-3-yl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278759
4-chloro-N-[4-(5-chloro-6-methoxypyridine-3-carbonyl)-1-propan-2-yl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)benzamide
CID 134278636
N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177296209

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 134278288) is N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(C(=O)N2CCC(NC(=O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc32)cc1OC.
What is the InChIKey of N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MKAKYEICTBUOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c1-35-20-7-3-14(11-21(20)36-2)24(34)32-10-9-18(17-6-5-16(26)12-19(17)32)31-23(33)15-4-8-22(30-13-15)25(27,28)29/h3-8,11-13,18H,9-10H2,1-2H3,(H,31,33).
What are the key properties of N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 519.91 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 134278288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).