(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H21F3N2O — CID 75510679

IUPAC(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)N(Cc1cccnc1)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O/c1-19(2,3)25(14-16-7-5-11-24-13-16)18(26)10-9-15-6-4-8-17(12-15)20(21,22)23/h4-13H,14H2,1-3H3/b10-9+
InChIKeyRYJUMWWOLPCUKT-MDZDMXLPSA-N
MW362.40 g/mol
LogP4.94
Rot. Bonds4

About (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 75510679) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID75510679
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(C)N(Cc1cccnc1)C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O/c1-19(2,3)25(14-16-7-5-11-24-13-16)18(26)10-9-15-6-4-8-17(12-15)20(21,22)23/h4-13H,14H2,1-3H3/b10-9+
InChIKeyRYJUMWWOLPCUKT-MDZDMXLPSA-N
XLogP4.94
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 126809277
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55643488
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 31843271
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
3-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76868208
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75868911
2-chloro-N-(pyridin-3-ylmethyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53416837
N-[3,5-bis(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 129051180
(E)-N-ethyl-N-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353234

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 75510679) is (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)(C)N(Cc1cccnc1)C(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RYJUMWWOLPCUKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-19(2,3)25(14-16-7-5-11-24-13-16)18(26)10-9-15-6-4-8-17(12-15)20(21,22)23/h4-13H,14H2,1-3H3/b10-9+.
What are the key properties of (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 362.40 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-N-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 75510679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).