2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide

C49H28Cl2F9N7O4 — CID 161170951

IUPAC2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide
SMILESO=C(Nc1cccnc1)c1cccc2cc(C(F)(F)F)c(-c3ccccc3)nc12.O=C(Nc1cccnc1)c1cccc2cc(C(F)(F)F)c(Cl)nc12.O=C(O)c1cccc2cc(C(F)(F)F)c(Cl)nc12
InChIInChI=1S/C22H14F3N3O.C16H9ClF3N3O.C11H5ClF3NO2/c23-22(24,25)18-12-15-8-4-10-17(21(29)27-16-9-5-11-26-13-16)19(15)28-20(18)14-6-2-1-3-7-14;17-14-12(16(18,19)20)7-9-3-1-5-11(13(9)23-14)15(24)22-10-4-2-6-21-8-10;12-9-7(11(13,14)15)4-5-2-1-3-6(10(17)18)8(5)16-9/h1-13H,(H,27,29);1-8H,(H,22,24);1-4H,(H,17,18)
InChIKeyURDZSRXUPDKJBU-UHFFFAOYSA-N
MW1020.70 g/mol
LogP13.73
Rot. Bonds6

About 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide

2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide (PubChem CID 161170951) has the molecular formula C49H28Cl2F9N7O4 and a molecular weight of 1020.70 g/mol. Its IUPAC name is 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide.

Molecular Properties

Compound Name2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide
PubChem CID161170951
Molecular FormulaC49H28Cl2F9N7O4
Molecular Weight1020.70 g/mol
Exact Mass1019.14
IUPAC Name2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide
SMILESO=C(Nc1cccnc1)c1cccc2cc(C(F)(F)F)c(-c3ccccc3)nc12.O=C(Nc1cccnc1)c1cccc2cc(C(F)(F)F)c(Cl)nc12.O=C(O)c1cccc2cc(C(F)(F)F)c(Cl)nc12
InChIInChI=1S/C22H14F3N3O.C16H9ClF3N3O.C11H5ClF3NO2/c23-22(24,25)18-12-15-8-4-10-17(21(29)27-16-9-5-11-26-13-16)19(15)28-20(18)14-6-2-1-3-7-14;17-14-12(16(18,19)20)7-9-3-1-5-11(13(9)23-14)15(24)22-10-4-2-6-21-8-10;12-9-7(11(13,14)15)4-5-2-1-3-6(10(17)18)8(5)16-9/h1-13H,(H,27,29);1-8H,(H,22,24);1-4H,(H,17,18)
InChIKeyURDZSRXUPDKJBU-UHFFFAOYSA-N
XLogP13.73
TPSA159.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.70
LogP ≤ 513.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-4-chlorobenzoic acid
CID 25226329
3-[2-(4-Phenylpiperazin-1-yl)ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 68134143
2-[[6-(3-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
CID 68405956
2-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid
CID 68980685
3-[2-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 87776281
5-[2-[3-[[5-[2-[3-[[2-[(8-Chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 139480143
8-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]quinoline;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl]methanol;N-[[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl]methyl]cyclopentanamine
CID 157561236
(3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;bis(4-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide);4-chloro-3-(trifluoromethyl)benzoic acid
CID 157952139
N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 158027855
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane
CID 158440791
4-amino-6-phenyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-chloro-6-phenyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-oxo-6-phenyl-8-(trifluoromethyl)-1H-quinoline-2-carboxylic acid
CID 159002500
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane
CID 159581838

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide?
The IUPAC name of 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide (CID 161170951) is 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide.
What is the SMILES notation for 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide?
The canonical SMILES for 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide is O=C(Nc1cccnc1)c1cccc2cc(C(F)(F)F)c(-c3ccccc3)nc12.O=C(Nc1cccnc1)c1cccc2cc(C(F)(F)F)c(Cl)nc12.O=C(O)c1cccc2cc(C(F)(F)F)c(Cl)nc12.
What is the InChIKey of 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide?
The InChIKey is URDZSRXUPDKJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O.C16H9ClF3N3O.C11H5ClF3NO2/c23-22(24,25)18-12-15-8-4-10-17(21(29)27-16-9-5-11-26-13-16)19(15)28-20(18)14-6-2-1-3-7-14;17-14-12(16(18,19)20)7-9-3-1-5-11(13(9)23-14)15(24)22-10-4-2-6-21-8-10;12-9-7(11(13,14)15)4-5-2-1-3-6(10(17)18)8(5)16-9/h1-13H,(H,27,29);1-8H,(H,22,24);1-4H,(H,17,18).
What are the key properties of 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide?
2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide has a molecular weight of 1020.70 g/mol, XLogP of 13.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide is sourced from PubChem (CID 161170951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).