3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C21H16ClF3N2O2 — CID 75868911

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C21H16ClF3N2O2/c22-19-7-5-15(11-18(19)21(23,24)25)6-8-20(28)27(14-17-4-2-10-29-17)13-16-3-1-9-26-12-16/h1-12H,13-14H2
InChIKeyHMJBUZIOCNCEBG-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.59
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 75868911) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID75868911
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C21H16ClF3N2O2/c22-19-7-5-15(11-18(19)21(23,24)25)6-8-20(28)27(14-17-4-2-10-29-17)13-16-3-1-9-26-12-16/h1-12H,13-14H2
InChIKeyHMJBUZIOCNCEBG-UHFFFAOYSA-N
XLogP5.59
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76857227
methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 76857234
5,6-dichloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 52558245
2-(2,5-dichlorophenoxy)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 99182792
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 99181591
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 55488088
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 30668612
(E)-N-benzyl-N-(furan-2-ylmethyl)-3-(4-methylphenyl)prop-2-enamide
CID 18830821
(E)-N-benzyl-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830823
(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830822
(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 75510679
N-(furan-2-ylmethyl)-4,5-dimethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 78843575

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 75868911) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)N(Cc1cccnc1)Cc1ccco1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is HMJBUZIOCNCEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c22-19-7-5-15(11-18(19)21(23,24)25)6-8-20(28)27(14-17-4-2-10-29-17)13-16-3-1-9-26-12-16/h1-12H,13-14H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 420.82 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 75868911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).