5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C29H32F3N5O4 — CID 164915118

IUPAC5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(OCCO)c1)c1ccncc12
InChIInChI=1S/C29H32F3N5O4/c30-29(31,32)24-6-3-19(15-26(24)41-14-11-38)17-34-8-1-2-12-40-13-10-36-28-22-7-9-35-18-23(22)21-5-4-20(27(33)39)16-25(21)37-28/h3-7,9,15-16,18,34,38H,1-2,8,10-14,17H2,(H2,33,39)(H,36,37)
InChIKeyYBXDQHWBBSNETQ-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.27
Rot. Bonds15

About 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915118) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915118
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(OCCO)c1)c1ccncc12
InChIInChI=1S/C29H32F3N5O4/c30-29(31,32)24-6-3-19(15-26(24)41-14-11-38)17-34-8-1-2-12-40-13-10-36-28-22-7-9-35-18-23(22)21-5-4-20(27(33)39)16-25(21)37-28/h3-7,9,15-16,18,34,38H,1-2,8,10-14,17H2,(H2,33,39)(H,36,37)
InChIKeyYBXDQHWBBSNETQ-UHFFFAOYSA-N
XLogP4.27
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915118) is 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(OCCO)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is YBXDQHWBBSNETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c30-29(31,32)24-6-3-19(15-26(24)41-14-11-38)17-34-8-1-2-12-40-13-10-36-28-22-7-9-35-18-23(22)21-5-4-20(27(33)39)16-25(21)37-28/h3-7,9,15-16,18,34,38H,1-2,8,10-14,17H2,(H2,33,39)(H,36,37).
What are the key properties of 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 4.27, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(2-hydroxyethoxy)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).