(E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C20H19ClF3N3O — CID 46628405

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19ClF3N3O/c21-17-5-2-1-4-15(17)6-9-19(28)27-11-3-10-26(12-13-27)18-8-7-16(14-25-18)20(22,23)24/h1-2,4-9,14H,3,10-13H2/b9-6+
InChIKeyHYOWDXWSMAWSCY-RMKNXTFCSA-N
MW409.84 g/mol
LogP4.51
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 46628405) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID46628405
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19ClF3N3O/c21-17-5-2-1-4-15(17)6-9-19(28)27-11-3-10-26(12-13-27)18-8-7-16(14-25-18)20(22,23)24/h1-2,4-9,14H,3,10-13H2/b9-6+
InChIKeyHYOWDXWSMAWSCY-RMKNXTFCSA-N
XLogP4.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 46628405) is (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is HYOWDXWSMAWSCY-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19ClF3N3O/c21-17-5-2-1-4-15(17)6-9-19(28)27-11-3-10-26(12-13-27)18-8-7-16(14-25-18)20(22,23)24/h1-2,4-9,14H,3,10-13H2/b9-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 409.84 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46628405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).