2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine

C35H27ClF3N5 — CID 159251635

IUPAC2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(Cl)cc3)cc12.Nc1nc2ccccc2c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H18ClN3.C14H9F3N2/c1-13-2-9-17-18-11-15(4-3-14-5-7-16(22)8-6-14)12-24-20(18)21(23)25-19(17)10-13;15-14(16,17)8-5-6-9-10-3-1-2-4-12(10)19-13(18)11(9)7-8/h2,5-12H,3-4H2,1H3,(H2,23,25);1-7H,(H2,18,19)
InChIKeyKVJHAVRJCTUQJG-UHFFFAOYSA-N
MW610.08 g/mol
LogP9.10
Rot. Bonds3

About 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine

2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine (PubChem CID 159251635) has the molecular formula C35H27ClF3N5 and a molecular weight of 610.08 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine
PubChem CID159251635
Molecular FormulaC35H27ClF3N5
Molecular Weight610.08 g/mol
Exact Mass609.19
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(Cl)cc3)cc12.Nc1nc2ccccc2c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H18ClN3.C14H9F3N2/c1-13-2-9-17-18-11-15(4-3-14-5-7-16(22)8-6-14)12-24-20(18)21(23)25-19(17)10-13;15-14(16,17)8-5-6-9-10-3-1-2-4-12(10)19-13(18)11(9)7-8/h2,5-12H,3-4H2,1H3,(H2,23,25);1-7H,(H2,18,19)
InChIKeyKVJHAVRJCTUQJG-UHFFFAOYSA-N
XLogP9.10
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.08
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
3,4-dichloro-N'-(1,10-phenanthrolin-2-yl)benzenecarboximidamide
CID 14896609
2-[3-[3-[4-Chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
CID 54675430
3-chloro-N'-(1,10-phenanthrolin-2-yl)benzenecarboximidamide
CID 44272337
4-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine
CID 44352279
6-[(E)-2-(4-chlorophenyl)ethenyl]-N-quinolin-3-ylpyrido[3,4-d]pyrimidin-4-amine
CID 177638395
3-(13-Methyl-12,26-diazahexacyclo[12.12.0.02,11.05,10.016,25.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaen-15-yl)pyrazin-2-amine
CID 76325702
6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine
CID 155812646
2-Amino-4-(4-chlorophenyl)-6-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]pyridine-3-carbonitrile
CID 396055
6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
CID 155809584
1-(3-Trifluoromethyl-anilino)-4-[(6-chloro-pyridin-3-yl)-methyl]-3-methylisoquinoline
CID 20636395

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine (CID 159251635) is 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(Cl)cc3)cc12.Nc1nc2ccccc2c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine?
The InChIKey is KVJHAVRJCTUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3.C14H9F3N2/c1-13-2-9-17-18-11-15(4-3-14-5-7-16(22)8-6-14)12-24-20(18)21(23)25-19(17)10-13;15-14(16,17)8-5-6-9-10-3-1-2-4-12(10)19-13(18)11(9)7-8/h2,5-12H,3-4H2,1H3,(H2,23,25);1-7H,(H2,18,19).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine?
2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine has a molecular weight of 610.08 g/mol, XLogP of 9.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-8-methylbenzo[f][1,7]naphthyridin-5-amine;8-(trifluoromethyl)phenanthridin-6-amine is sourced from PubChem (CID 159251635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).