[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone

C20H19ClF3NO3 — CID 155154203

IUPAC[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)N1CCCC(O)C1
InChIInChI=1S/C20H19ClF3NO3/c21-17-10-15(20(22,23)24)6-7-18(17)28-12-13-3-1-4-14(9-13)19(27)25-8-2-5-16(26)11-25/h1,3-4,6-7,9-10,16,26H,2,5,8,11-12H2
InChIKeyCCINXCHBCHLSHI-UHFFFAOYSA-N
MW413.82 g/mol
LogP4.53
Rot. Bonds4

About [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone

[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 155154203) has the molecular formula C20H19ClF3NO3 and a molecular weight of 413.82 g/mol. Its IUPAC name is [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID155154203
Molecular FormulaC20H19ClF3NO3
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Name[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)N1CCCC(O)C1
InChIInChI=1S/C20H19ClF3NO3/c21-17-10-15(20(22,23)24)6-7-18(17)28-12-13-3-1-4-14(9-13)19(27)25-8-2-5-16(26)11-25/h1,3-4,6-7,9-10,16,26H,2,5,8,11-12H2
InChIKeyCCINXCHBCHLSHI-UHFFFAOYSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 155154203) is [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone is O=C(c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)N1CCCC(O)C1.
What is the InChIKey of [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is CCINXCHBCHLSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO3/c21-17-10-15(20(22,23)24)6-7-18(17)28-12-13-3-1-4-14(9-13)19(27)25-8-2-5-16(26)11-25/h1,3-4,6-7,9-10,16,26H,2,5,8,11-12H2.
What are the key properties of [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 413.82 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 155154203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).