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

C28H28ClF3N4O4 — CID 164915155

IUPAC5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H28ClF3N4O4/c1-17(16-39-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)35-26-21-8-10-34-15-22(21)20-6-5-19(27(37)38)13-24(20)36-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,35,36)(H,37,38)/t17-/m0/s1
InChIKeyJOQWRLVZVPMTGG-KRWDZBQOSA-N
MW577.00 g/mol
LogP6.42
Rot. Bonds13

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

5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915155) has the molecular formula C28H28ClF3N4O4 and a molecular weight of 577.00 g/mol. Its IUPAC name is 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915155
Molecular FormulaC28H28ClF3N4O4
Molecular Weight577.00 g/mol
Exact Mass576.18
IUPAC Name5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H28ClF3N4O4/c1-17(16-39-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)35-26-21-8-10-34-15-22(21)20-6-5-19(27(37)38)13-24(20)36-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,35,36)(H,37,38)/t17-/m0/s1
InChIKeyJOQWRLVZVPMTGG-KRWDZBQOSA-N
XLogP6.42
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 56.42
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-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915155) is 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid is C[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(=O)O)ccc2c2cnccc12.
What is the InChIKey of 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is JOQWRLVZVPMTGG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4/c1-17(16-39-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)35-26-21-8-10-34-15-22(21)20-6-5-19(27(37)38)13-24(20)36-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,35,36)(H,37,38)/t17-/m0/s1.
What are the key properties of 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 577.00 g/mol, XLogP of 6.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).