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

C28H29ClF3N5O3 — CID 164914976

IUPAC5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESC[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(N)=O)ccc2c2cnccc12
InChIInChI=1S/C28H29ClF3N5O3/c1-17(16-39-11-3-2-9-34-14-18-4-7-25(23(29)12-18)40-28(30,31)32)36-27-21-8-10-35-15-22(21)20-6-5-19(26(33)38)13-24(20)37-27/h4-8,10,12-13,15,17,34H,2-3,9,11,14,16H2,1H3,(H2,33,38)(H,36,37)/t17-/m0/s1
InChIKeyKEXVDKQNGWPBHW-KRWDZBQOSA-N
MW576.02 g/mol
LogP5.82
Rot. Bonds13

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

5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164914976) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164914976
Molecular FormulaC28H29ClF3N5O3
Molecular Weight576.02 g/mol
Exact Mass575.19
IUPAC Name5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESC[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(N)=O)ccc2c2cnccc12
InChIInChI=1S/C28H29ClF3N5O3/c1-17(16-39-11-3-2-9-34-14-18-4-7-25(23(29)12-18)40-28(30,31)32)36-27-21-8-10-35-15-22(21)20-6-5-19(26(33)38)13-24(20)37-27/h4-8,10,12-13,15,17,34H,2-3,9,11,14,16H2,1H3,(H2,33,38)(H,36,37)/t17-/m0/s1
InChIKeyKEXVDKQNGWPBHW-KRWDZBQOSA-N
XLogP5.82
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 55.82
H-Bond Donors ≤ 53
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]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164914976) is 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[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]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide is C[C@@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(N)=O)ccc2c2cnccc12.
What is the InChIKey of 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is KEXVDKQNGWPBHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-17(16-39-11-3-2-9-34-14-18-4-7-25(23(29)12-18)40-28(30,31)32)36-27-21-8-10-35-15-22(21)20-6-5-19(26(33)38)13-24(20)37-27/h4-8,10,12-13,15,17,34H,2-3,9,11,14,16H2,1H3,(H2,33,38)(H,36,37)/t17-/m0/s1.
What are the key properties of 5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[[(2S)-1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 576.02 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 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]amino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164914976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).