5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C28H30ClF3N6O2 — CID 171066147

IUPAC5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESCN(CCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)CCNc1nc2cc(C(N)=O)ccc2c2cnccc12
InChIInChI=1S/C28H30ClF3N6O2/c1-38(12-3-2-9-34-16-18-4-7-25(23(29)14-18)40-28(30,31)32)13-11-36-27-21-8-10-35-17-22(21)20-6-5-19(26(33)39)15-24(20)37-27/h4-8,10,14-15,17,34H,2-3,9,11-13,16H2,1H3,(H2,33,39)(H,36,37)
InChIKeyJZMSKGQKADMQNB-UHFFFAOYSA-N
MW575.04 g/mol
LogP5.35
Rot. Bonds13

About 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066147) has the molecular formula C28H30ClF3N6O2 and a molecular weight of 575.04 g/mol. Its IUPAC name is 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066147
Molecular FormulaC28H30ClF3N6O2
Molecular Weight575.04 g/mol
Exact Mass574.21
IUPAC Name5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESCN(CCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)CCNc1nc2cc(C(N)=O)ccc2c2cnccc12
InChIInChI=1S/C28H30ClF3N6O2/c1-38(12-3-2-9-34-16-18-4-7-25(23(29)14-18)40-28(30,31)32)13-11-36-27-21-8-10-35-17-22(21)20-6-5-19(26(33)39)15-24(20)37-27/h4-8,10,14-15,17,34H,2-3,9,11-13,16H2,1H3,(H2,33,39)(H,36,37)
InChIKeyJZMSKGQKADMQNB-UHFFFAOYSA-N
XLogP5.35
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 164915267
CID 164915267
CID 164914982
CID 164914982
CID 164915034
CID 164915034
CID 164915076
CID 164915076
CID 164915217
CID 164915217
CID 14896600
CID 14896600
CID 71529268
CID 71529268
CID 164914976
CID 164914976
CID 164914980
CID 164914980
CID 164915111
CID 164915111
CID 164915155
CID 164915155
CID 164915222
CID 164915222

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066147) is 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is CN(CCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)CCNc1nc2cc(C(N)=O)ccc2c2cnccc12.
What is the InChIKey of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is JZMSKGQKADMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O2/c1-38(12-3-2-9-34-16-18-4-7-25(23(29)14-18)40-28(30,31)32)13-11-36-27-21-8-10-35-17-22(21)20-6-5-19(26(33)39)15-24(20)37-27/h4-8,10,14-15,17,34H,2-3,9,11-13,16H2,1H3,(H2,33,39)(H,36,37).
What are the key properties of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 575.04 g/mol, XLogP of 5.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butyl-methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).