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

C28H27ClF3N3O5 — CID 164915093

IUPAC5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Oc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H27ClF3N3O5/c1-17(16-38-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)39-26-21-8-10-34-15-22(21)20-6-5-19(27(36)37)13-24(20)35-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,36,37)/t17-/m1/s1
InChIKeyCAFIVVHIKSBSPE-QGZVFWFLSA-N
MW577.99 g/mol
LogP6.39
Rot. Bonds13

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

5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915093) has the molecular formula C28H27ClF3N3O5 and a molecular weight of 577.99 g/mol. Its IUPAC name is 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915093
Molecular FormulaC28H27ClF3N3O5
Molecular Weight577.99 g/mol
Exact Mass577.16
IUPAC Name5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Oc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H27ClF3N3O5/c1-17(16-38-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)39-26-21-8-10-34-15-22(21)20-6-5-19(27(36)37)13-24(20)35-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,36,37)/t17-/m1/s1
InChIKeyCAFIVVHIKSBSPE-QGZVFWFLSA-N
XLogP6.39
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.99
LogP ≤ 56.39
H-Bond Donors ≤ 52
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-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915093) is 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid is C[C@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Oc1nc2cc(C(=O)O)ccc2c2cnccc12.
What is the InChIKey of 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is CAFIVVHIKSBSPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27ClF3N3O5/c1-17(16-38-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)39-26-21-8-10-34-15-22(21)20-6-5-19(27(36)37)13-24(20)35-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,36,37)/t17-/m1/s1.
What are the key properties of 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 577.99 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).