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

C28H28ClF3N4O4 — CID 164915222

IUPAC5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide
SMILESC[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Oc1nc2cc(C(N)=O)ccc2c2cnccc12
InChIInChI=1S/C28H28ClF3N4O4/c1-17(16-38-11-3-2-9-34-14-18-4-7-25(23(29)12-18)40-28(30,31)32)39-27-21-8-10-35-15-22(21)20-6-5-19(26(33)37)13-24(20)36-27/h4-8,10,12-13,15,17,34H,2-3,9,11,14,16H2,1H3,(H2,33,37)/t17-/m0/s1
InChIKeyJWARDYDEHQOHAV-KRWDZBQOSA-N
MW577.00 g/mol
LogP5.79
Rot. Bonds13

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

5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915222) 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]oxybenzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915222
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]oxybenzo[c][2,6]naphthyridine-8-carboxamide
SMILESC[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Oc1nc2cc(C(N)=O)ccc2c2cnccc12
InChIInChI=1S/C28H28ClF3N4O4/c1-17(16-38-11-3-2-9-34-14-18-4-7-25(23(29)12-18)40-28(30,31)32)39-27-21-8-10-35-15-22(21)20-6-5-19(26(33)37)13-24(20)36-27/h4-8,10,12-13,15,17,34H,2-3,9,11,14,16H2,1H3,(H2,33,37)/t17-/m0/s1
InChIKeyJWARDYDEHQOHAV-KRWDZBQOSA-N
XLogP5.79
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 55.79
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-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide (CID 164915222) is 5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide is C[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Oc1nc2cc(C(N)=O)ccc2c2cnccc12.
What is the InChIKey of 5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is JWARDYDEHQOHAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4/c1-17(16-38-11-3-2-9-34-14-18-4-7-25(23(29)12-18)40-28(30,31)32)39-27-21-8-10-35-15-22(21)20-6-5-19(26(33)37)13-24(20)36-27/h4-8,10,12-13,15,17,34H,2-3,9,11,14,16H2,1H3,(H2,33,37)/t17-/m0/s1.
What are the key properties of 5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide?
5-[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]oxybenzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 577.00 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 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]oxybenzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).