[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

C23H20ClF3N2O2 — CID 6733237

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H20ClF3N2O2/c24-20-8-5-17(15-19(20)23(25,26)27)22(31)9-13-29(14-10-22)21(30)16-3-6-18(7-4-16)28-11-1-2-12-28/h1-8,11-12,15,31H,9-10,13-14H2
InChIKeyDIPQBVYVIMKZIC-UHFFFAOYSA-N
MW448.87 g/mol
LogP5.27
Rot. Bonds3

About [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 6733237) has the molecular formula C23H20ClF3N2O2 and a molecular weight of 448.87 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID6733237
Molecular FormulaC23H20ClF3N2O2
Molecular Weight448.87 g/mol
Exact Mass448.12
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H20ClF3N2O2/c24-20-8-5-17(15-19(20)23(25,26)27)22(31)9-13-29(14-10-22)21(30)16-3-6-18(7-4-16)28-11-1-2-12-28/h1-8,11-12,15,31H,9-10,13-14H2
InChIKeyDIPQBVYVIMKZIC-UHFFFAOYSA-N
XLogP5.27
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.87
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 6733237) is [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccc2)cc1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is DIPQBVYVIMKZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O2/c24-20-8-5-17(15-19(20)23(25,26)27)22(31)9-13-29(14-10-22)21(30)16-3-6-18(7-4-16)28-11-1-2-12-28/h1-8,11-12,15,31H,9-10,13-14H2.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 448.87 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 6733237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).