2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride

C19H24ClF3N2O3 — CID 120793505

IUPAC2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1)C1CCOCC1
InChIInChI=1S/C19H23F3N2O3.ClH/c20-13-9-14(21)16(15(22)10-13)18(25)12-1-5-24(6-2-12)19(26)17(23)11-3-7-27-8-4-11;/h9-12,17H,1-8,23H2;1H
InChIKeyQTHCQLRWUOPKGF-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.70
Rot. Bonds4

About 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride

2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 120793505) has the molecular formula C19H24ClF3N2O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID120793505
Molecular FormulaC19H24ClF3N2O3
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC Name2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1)C1CCOCC1
InChIInChI=1S/C19H23F3N2O3.ClH/c20-13-9-14(21)16(15(22)10-13)18(25)12-1-5-24(6-2-12)19(26)17(23)11-3-7-27-8-4-11;/h9-12,17H,1-8,23H2;1H
InChIKeyQTHCQLRWUOPKGF-UHFFFAOYSA-N
XLogP2.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone
CID 120793506
1-[2-amino-2-(oxan-4-yl)acetyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791567
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120786234
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 120788437
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120790448
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-amino-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798264
2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120785200
2-amino-1-[2-(3-fluorophenyl)morpholin-4-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120791793
2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120801009
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride (CID 120793505) is 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride is Cl.NC(C(=O)N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is QTHCQLRWUOPKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3.ClH/c20-13-9-14(21)16(15(22)10-13)18(25)12-1-5-24(6-2-12)19(26)17(23)11-3-7-27-8-4-11;/h9-12,17H,1-8,23H2;1H.
What are the key properties of 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride?
2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 420.86 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120793505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).