3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide

C27H22ClF3N6O2 — CID 171065999

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide
SMILESN#Cc1ccc2c(c1)nc(NCCCNC(=O)C=CNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H22ClF3N6O2/c28-22-12-18(3-5-24(22)39-27(29,30)31)15-33-11-7-25(38)35-8-1-9-36-26-20-6-10-34-16-21(20)19-4-2-17(14-32)13-23(19)37-26/h2-7,10-13,16,33H,1,8-9,15H2,(H,35,38)(H,36,37)
InChIKeyYNLQHFVHOHZUSG-UHFFFAOYSA-N
MW554.96 g/mol
LogP5.43
Rot. Bonds10

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide (PubChem CID 171065999) has the molecular formula C27H22ClF3N6O2 and a molecular weight of 554.96 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide
PubChem CID171065999
Molecular FormulaC27H22ClF3N6O2
Molecular Weight554.96 g/mol
Exact Mass554.14
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide
SMILESN#Cc1ccc2c(c1)nc(NCCCNC(=O)C=CNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H22ClF3N6O2/c28-22-12-18(3-5-24(22)39-27(29,30)31)15-33-11-7-25(38)35-8-1-9-36-26-20-6-10-34-16-21(20)19-4-2-17(14-32)13-23(19)37-26/h2-7,10-13,16,33H,1,8-9,15H2,(H,35,38)(H,36,37)
InChIKeyYNLQHFVHOHZUSG-UHFFFAOYSA-N
XLogP5.43
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide (CID 171065999) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide is N#Cc1ccc2c(c1)nc(NCCCNC(=O)C=CNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide?
The InChIKey is YNLQHFVHOHZUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c28-22-12-18(3-5-24(22)39-27(29,30)31)15-33-11-7-25(38)35-8-1-9-36-26-20-6-10-34-16-21(20)19-4-2-17(14-32)13-23(19)37-26/h2-7,10-13,16,33H,1,8-9,15H2,(H,35,38)(H,36,37).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide has a molecular weight of 554.96 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]propyl]prop-2-enamide is sourced from PubChem (CID 171065999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).