(3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone

C23H23ClFNO3 — CID 21449426

IUPAC(3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2(O)CCN(CC#CC(O)c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H23ClFNO3/c1-16-4-5-18(15-20(16)24)22(28)23(29)10-13-26(14-11-23)12-2-3-21(27)17-6-8-19(25)9-7-17/h4-9,15,21,27,29H,10-14H2,1H3
InChIKeyCFJVNUFWGCMHJG-UHFFFAOYSA-N
MW415.89 g/mol
LogP3.53
Rot. Bonds4

About (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone

(3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone (PubChem CID 21449426) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone
PubChem CID21449426
Molecular FormulaC23H23ClFNO3
Molecular Weight415.89 g/mol
Exact Mass415.14
IUPAC Name(3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2(O)CCN(CC#CC(O)c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C23H23ClFNO3/c1-16-4-5-18(15-20(16)24)22(28)23(29)10-13-26(14-11-23)12-2-3-21(27)17-6-8-19(25)9-7-17/h4-9,15,21,27,29H,10-14H2,1H3
InChIKeyCFJVNUFWGCMHJG-UHFFFAOYSA-N
XLogP3.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 155511820
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CID 155562484
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone (CID 21449426) is (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone is Cc1ccc(C(=O)C2(O)CCN(CC#CC(O)c3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone?
The InChIKey is CFJVNUFWGCMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-16-4-5-18(15-20(16)24)22(28)23(29)10-13-26(14-11-23)12-2-3-21(27)17-6-8-19(25)9-7-17/h4-9,15,21,27,29H,10-14H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone?
(3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone has a molecular weight of 415.89 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[1-[4-(4-fluorophenyl)-4-hydroxybut-2-ynyl]-4-hydroxypiperidin-4-yl]methanone is sourced from PubChem (CID 21449426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).