[4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C22H21ClF6N2O2 — CID 11352416

IUPAC[4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESNCC(c1cccc(Cl)c1)C1(O)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21ClF6N2O2/c23-17-3-1-2-13(10-17)18(12-30)20(33)4-6-31(7-5-20)19(32)14-8-15(21(24,25)26)11-16(9-14)22(27,28)29/h1-3,8-11,18,33H,4-7,12,30H2
InChIKeyBHEPDJNLAFWGHR-UHFFFAOYSA-N
MW494.86 g/mol
LogP5.09
Rot. Bonds4

About [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 11352416) has the molecular formula C22H21ClF6N2O2 and a molecular weight of 494.86 g/mol. Its IUPAC name is [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID11352416
Molecular FormulaC22H21ClF6N2O2
Molecular Weight494.86 g/mol
Exact Mass494.12
IUPAC Name[4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESNCC(c1cccc(Cl)c1)C1(O)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21ClF6N2O2/c23-17-3-1-2-13(10-17)18(12-30)20(33)4-6-31(7-5-20)19(32)14-8-15(21(24,25)26)11-16(9-14)22(27,28)29/h1-3,8-11,18,33H,4-7,12,30H2
InChIKeyBHEPDJNLAFWGHR-UHFFFAOYSA-N
XLogP5.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.86
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 11352416) is [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is NCC(c1cccc(Cl)c1)C1(O)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is BHEPDJNLAFWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N2O2/c23-17-3-1-2-13(10-17)18(12-30)20(33)4-6-31(7-5-20)19(32)14-8-15(21(24,25)26)11-16(9-14)22(27,28)29/h1-3,8-11,18,33H,4-7,12,30H2.
What are the key properties of [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 494.86 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-1-(3-chlorophenyl)ethyl]-4-hydroxypiperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11352416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).