(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one

C17H26FN3O — CID 70065911

IUPAC(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one
SMILESCNc1ccc(C[C@H](N)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C17H26FN3O/c1-20-15-4-2-14(3-5-15)12-16(19)17(22)21-10-7-13(6-9-18)8-11-21/h2-5,13,16,20H,6-12,19H2,1H3/t16-/m0/s1
InChIKeyLXVILYOUSVLKJX-INIZCTEOSA-N
MW307.41 g/mol
LogP2.20
Rot. Bonds6

About (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one

(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one (PubChem CID 70065911) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one
PubChem CID70065911
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Name(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one
SMILESCNc1ccc(C[C@H](N)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C17H26FN3O/c1-20-15-4-2-14(3-5-15)12-16(19)17(22)21-10-7-13(6-9-18)8-11-21/h2-5,13,16,20H,6-12,19H2,1H3/t16-/m0/s1
InChIKeyLXVILYOUSVLKJX-INIZCTEOSA-N
XLogP2.20
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70065985
2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 76937313
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
(2S)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61148613
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
(2R)-2-amino-1-(4-ethylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905212
4-[1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]-N-hydroxybutanamide
CID 87749230
2-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 60962563
(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
CID 78992748
1-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-2-one
CID 99775938
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one (CID 70065911) is (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one is CNc1ccc(C[C@H](N)C(=O)N2CCC(CCF)CC2)cc1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one?
The InChIKey is LXVILYOUSVLKJX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-20-15-4-2-14(3-5-15)12-16(19)17(22)21-10-7-13(6-9-18)8-11-21/h2-5,13,16,20H,6-12,19H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one?
(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one has a molecular weight of 307.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one is sourced from PubChem (CID 70065911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).