(2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride

C17H23ClF2N2O2 — CID 67529877

IUPAC(2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C17H22F2N2O2.ClH/c1-10(2)15(20)17(23)21-7-5-11(6-8-21)16(22)13-4-3-12(18)9-14(13)19;/h3-4,9-11,15H,5-8,20H2,1-2H3;1H/t15-;/m0./s1
InChIKeyJRKJAMTXJSIAAC-RSAXXLAASA-N
MW360.83 g/mol
LogP2.79
Rot. Bonds4

About (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride (PubChem CID 67529877) has the molecular formula C17H23ClF2N2O2 and a molecular weight of 360.83 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
PubChem CID67529877
Molecular FormulaC17H23ClF2N2O2
Molecular Weight360.83 g/mol
Exact Mass360.14
IUPAC Name(2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C17H22F2N2O2.ClH/c1-10(2)15(20)17(23)21-7-5-11(6-8-21)16(22)13-4-3-12(18)9-14(13)19;/h3-4,9-11,15H,5-8,20H2,1-2H3;1H/t15-;/m0./s1
InChIKeyJRKJAMTXJSIAAC-RSAXXLAASA-N
XLogP2.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
[4-(1-aminoethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63595679
(2S)-2-amino-1-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 67530608
1-[4-(4-chloro-2-fluorobenzoyl)piperidin-1-yl]ethanone
CID 23048180
1-[3-(2,4-difluorobenzoyl)azetidin-1-yl]ethanone
CID 151260037
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 141330450
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-difluorobenzoyl)piperidin-4-yl]methanone
CID 119594478
2-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481433
N-[2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]-2-oxoethyl]-2,4-difluorobenzamide
CID 46424827
N-(2,4-difluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31783205
1-[(2R)-2-aminopropanoyl]-N-(3-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119314077
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride (CID 67529877) is (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride is CC(C)[C@H](N)C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is JRKJAMTXJSIAAC-RSAXXLAASA-N. The full InChI is InChI=1S/C17H22F2N2O2.ClH/c1-10(2)15(20)17(23)21-7-5-11(6-8-21)16(22)13-4-3-12(18)9-14(13)19;/h3-4,9-11,15H,5-8,20H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 360.83 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 67529877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).