[2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone

C21H20ClF4NO2 — CID 45186403

IUPAC[2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1Cl)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C21H20ClF4NO2/c22-17-7-6-15(21(24,25)26)10-16(17)19(29)27-9-3-8-20(12-27,13-28)11-14-4-1-2-5-18(14)23/h1-2,4-7,10,28H,3,8-9,11-13H2
InChIKeyYRZJKIAFMWDJBD-UHFFFAOYSA-N
MW429.84 g/mol
LogP4.96
Rot. Bonds4

About [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone

[2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 45186403) has the molecular formula C21H20ClF4NO2 and a molecular weight of 429.84 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID45186403
Molecular FormulaC21H20ClF4NO2
Molecular Weight429.84 g/mol
Exact Mass429.11
IUPAC Name[2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1Cl)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C21H20ClF4NO2/c22-17-7-6-15(21(24,25)26)10-16(17)19(29)27-9-3-8-20(12-27,13-28)11-14-4-1-2-5-18(14)23/h1-2,4-7,10,28H,3,8-9,11-13H2
InChIKeyYRZJKIAFMWDJBD-UHFFFAOYSA-N
XLogP4.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 45186403) is [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)ccc1Cl)N1CCCC(CO)(Cc2ccccc2F)C1.
What is the InChIKey of [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is YRZJKIAFMWDJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4NO2/c22-17-7-6-15(21(24,25)26)10-16(17)19(29)27-9-3-8-20(12-27,13-28)11-14-4-1-2-5-18(14)23/h1-2,4-7,10,28H,3,8-9,11-13H2.
What are the key properties of [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone?
[2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 429.84 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethyl)phenyl]-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45186403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).