5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C29H30ClF3N4O4 — CID 164914980

IUPAC5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(C)(COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C29H30ClF3N4O4/c1-28(2,17-40-12-4-3-10-34-15-18-5-8-25(23(30)13-18)41-29(31,32)33)37-26-21-9-11-35-16-22(21)20-7-6-19(27(38)39)14-24(20)36-26/h5-9,11,13-14,16,34H,3-4,10,12,15,17H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyZZVAFDDAQGHPFE-UHFFFAOYSA-N
MW591.03 g/mol
LogP6.81
Rot. Bonds13

About 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164914980) has the molecular formula C29H30ClF3N4O4 and a molecular weight of 591.03 g/mol. Its IUPAC name is 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164914980
Molecular FormulaC29H30ClF3N4O4
Molecular Weight591.03 g/mol
Exact Mass590.19
IUPAC Name5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(C)(COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C29H30ClF3N4O4/c1-28(2,17-40-12-4-3-10-34-15-18-5-8-25(23(30)13-18)41-29(31,32)33)37-26-21-9-11-35-16-22(21)20-7-6-19(27(38)39)14-24(20)36-26/h5-9,11,13-14,16,34H,3-4,10,12,15,17H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyZZVAFDDAQGHPFE-UHFFFAOYSA-N
XLogP6.81
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.03
LogP ≤ 56.81
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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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164914980) is 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid is CC(C)(COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12.
What is the InChIKey of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is ZZVAFDDAQGHPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O4/c1-28(2,17-40-12-4-3-10-34-15-18-5-8-25(23(30)13-18)41-29(31,32)33)37-26-21-9-11-35-16-22(21)20-7-6-19(27(38)39)14-24(20)36-26/h5-9,11,13-14,16,34H,3-4,10,12,15,17H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 591.03 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164914980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).