N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine

C28H29ClF3N3O2 — CID 24807973

IUPACN-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCOc1c(CN(CCNc2ccnc3cc(Cl)ccc23)C(C)C)c(C(F)(F)F)c(OC)c2ccccc12
InChIInChI=1S/C28H29ClF3N3O2/c1-17(2)35(14-13-34-23-11-12-33-24-15-18(29)9-10-21(23)24)16-22-25(28(30,31)32)27(37-4)20-8-6-5-7-19(20)26(22)36-3/h5-12,15,17H,13-14,16H2,1-4H3,(H,33,34)
InChIKeyIDDQJXZUGKJHDT-UHFFFAOYSA-N
MW532.01 g/mol
LogP7.40
Rot. Bonds9

About N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine

N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 24807973) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID24807973
Molecular FormulaC28H29ClF3N3O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCOc1c(CN(CCNc2ccnc3cc(Cl)ccc23)C(C)C)c(C(F)(F)F)c(OC)c2ccccc12
InChIInChI=1S/C28H29ClF3N3O2/c1-17(2)35(14-13-34-23-11-12-33-24-15-18(29)9-10-21(23)24)16-22-25(28(30,31)32)27(37-4)20-8-6-5-7-19(20)26(22)36-3/h5-12,15,17H,13-14,16H2,1-4H3,(H,33,34)
InChIKeyIDDQJXZUGKJHDT-UHFFFAOYSA-N
XLogP7.40
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine (CID 24807973) is N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine is COc1c(CN(CCNc2ccnc3cc(Cl)ccc23)C(C)C)c(C(F)(F)F)c(OC)c2ccccc12.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is IDDQJXZUGKJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c1-17(2)35(14-13-34-23-11-12-33-24-15-18(29)9-10-21(23)24)16-22-25(28(30,31)32)27(37-4)20-8-6-5-7-19(20)26(22)36-3/h5-12,15,17H,13-14,16H2,1-4H3,(H,33,34).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine?
N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 532.01 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 24807973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).