N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide

C26H19Cl2F3N4O3 — CID 164626979

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C26H19Cl2F3N4O3/c1-4-21(36)33-18-10-15(26(29,30)31)6-8-17(18)35-25-32-12-14-9-13(5-7-16(14)34-25)22-23(27)19(37-2)11-20(38-3)24(22)28/h4-12H,1H2,2-3H3,(H,33,36)(H,32,34,35)
InChIKeyPSTPXICVAJZHAX-UHFFFAOYSA-N
MW563.36 g/mol
LogP7.51
Rot. Bonds7

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 164626979) has the molecular formula C26H19Cl2F3N4O3 and a molecular weight of 563.36 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID164626979
Molecular FormulaC26H19Cl2F3N4O3
Molecular Weight563.36 g/mol
Exact Mass562.08
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C26H19Cl2F3N4O3/c1-4-21(36)33-18-10-15(26(29,30)31)6-8-17(18)35-25-32-12-14-9-13(5-7-16(14)34-25)22-23(27)19(37-2)11-20(38-3)24(22)28/h4-12H,1H2,2-3H3,(H,33,36)(H,32,34,35)
InChIKeyPSTPXICVAJZHAX-UHFFFAOYSA-N
XLogP7.51
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.36
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 164626979) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PSTPXICVAJZHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4O3/c1-4-21(36)33-18-10-15(26(29,30)31)6-8-17(18)35-25-32-12-14-9-13(5-7-16(14)34-25)22-23(27)19(37-2)11-20(38-3)24(22)28/h4-12H,1H2,2-3H3,(H,33,36)(H,32,34,35).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 563.36 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 164626979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).