(3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone

C23H21ClFNO — CID 137372019

IUPAC(3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2cccc(Cl)c2)CC/C1=C\C#Cc1ccc(F)cc1
InChIInChI=1S/C23H21ClFNO/c1-23(2)16-26(22(27)18-6-4-8-20(24)15-18)14-13-19(23)7-3-5-17-9-11-21(25)12-10-17/h4,6-12,15H,13-14,16H2,1-2H3/b19-7+
InChIKeyRRMDVZQUPRLYLK-FBCYGCLPSA-N
MW381.88 g/mol
LogP5.33
Rot. Bonds1

About (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone

(3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone (PubChem CID 137372019) has the molecular formula C23H21ClFNO and a molecular weight of 381.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone
PubChem CID137372019
Molecular FormulaC23H21ClFNO
Molecular Weight381.88 g/mol
Exact Mass381.13
IUPAC Name(3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2cccc(Cl)c2)CC/C1=C\C#Cc1ccc(F)cc1
InChIInChI=1S/C23H21ClFNO/c1-23(2)16-26(22(27)18-6-4-8-20(24)15-18)14-13-19(23)7-3-5-17-9-11-21(25)12-10-17/h4,6-12,15H,13-14,16H2,1-2H3/b19-7+
InChIKeyRRMDVZQUPRLYLK-FBCYGCLPSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone (CID 137372019) is (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone is CC1(C)CN(C(=O)c2cccc(Cl)c2)CC/C1=C\C#Cc1ccc(F)cc1.
What is the InChIKey of (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is RRMDVZQUPRLYLK-FBCYGCLPSA-N. The full InChI is InChI=1S/C23H21ClFNO/c1-23(2)16-26(22(27)18-6-4-8-20(24)15-18)14-13-19(23)7-3-5-17-9-11-21(25)12-10-17/h4,6-12,15H,13-14,16H2,1-2H3/b19-7+.
What are the key properties of (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
(3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 381.88 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(4E)-4-[3-(4-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 137372019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).