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

C28H26F5N3O5 — CID 164915177

IUPAC5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@H](COCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)Oc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H26F5N3O5/c1-16(40-26-20-6-8-35-14-21(20)19-5-4-18(27(37)38)12-24(19)36-26)15-39-9-3-2-7-34-13-17-10-22(29)25(23(30)11-17)41-28(31,32)33/h4-6,8,10-12,14,16,34H,2-3,7,9,13,15H2,1H3,(H,37,38)/t16-/m1/s1
InChIKeyOVPVHNVPZGYWDN-MRXNPFEDSA-N
MW579.52 g/mol
LogP6.01
Rot. Bonds13

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

5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915177) has the molecular formula C28H26F5N3O5 and a molecular weight of 579.52 g/mol. Its IUPAC name is 5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915177
Molecular FormulaC28H26F5N3O5
Molecular Weight579.52 g/mol
Exact Mass579.18
IUPAC Name5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC[C@H](COCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)Oc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIInChI=1S/C28H26F5N3O5/c1-16(40-26-20-6-8-35-14-21(20)19-5-4-18(27(37)38)12-24(19)36-26)15-39-9-3-2-7-34-13-17-10-22(29)25(23(30)11-17)41-28(31,32)33/h4-6,8,10-12,14,16,34H,2-3,7,9,13,15H2,1H3,(H,37,38)/t16-/m1/s1
InChIKeyOVPVHNVPZGYWDN-MRXNPFEDSA-N
XLogP6.01
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 56.01
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-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915177) is 5-[(2R)-1-[4-[[3,5-difluoro-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-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid is C[C@H](COCCCCNCc1cc(F)c(OC(F)(F)F)c(F)c1)Oc1nc2cc(C(=O)O)ccc2c2cnccc12.
What is the InChIKey of 5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is OVPVHNVPZGYWDN-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26F5N3O5/c1-16(40-26-20-6-8-35-14-21(20)19-5-4-18(27(37)38)12-24(19)36-26)15-39-9-3-2-7-34-13-17-10-22(29)25(23(30)11-17)41-28(31,32)33/h4-6,8,10-12,14,16,34H,2-3,7,9,13,15H2,1H3,(H,37,38)/t16-/m1/s1.
What are the key properties of 5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[(2R)-1-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 579.52 g/mol, XLogP of 6.01, 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-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).