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

C28H30F3N5O3 — CID 164915199

IUPAC5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(CO)c1)c1ccncc12
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)24-6-3-18(13-20(24)17-37)15-33-8-1-2-11-39-12-10-35-27-22-7-9-34-16-23(22)21-5-4-19(26(32)38)14-25(21)36-27/h3-7,9,13-14,16,33,37H,1-2,8,10-12,15,17H2,(H2,32,38)(H,35,36)
InChIKeyTZIIUQQIFMFTRP-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.39
Rot. Bonds13

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

5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915199) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915199
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(CO)c1)c1ccncc12
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)24-6-3-18(13-20(24)17-37)15-33-8-1-2-11-39-12-10-35-27-22-7-9-34-16-23(22)21-5-4-19(26(32)38)14-25(21)36-27/h3-7,9,13-14,16,33,37H,1-2,8,10-12,15,17H2,(H2,32,38)(H,35,36)
InChIKeyTZIIUQQIFMFTRP-UHFFFAOYSA-N
XLogP4.39
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.39
H-Bond Donors ≤ 54
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-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915199) is 5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(hydroxymethyl)-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(CO)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is TZIIUQQIFMFTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-28(30,31)24-6-3-18(13-20(24)17-37)15-33-8-1-2-11-39-12-10-35-27-22-7-9-34-16-23(22)21-5-4-19(26(32)38)14-25(21)36-27/h3-7,9,13-14,16,33,37H,1-2,8,10-12,15,17H2,(H2,32,38)(H,35,36).
What are the key properties of 5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 4.39, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).