1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one

C17H24ClFN2O — CID 97097376

IUPAC1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2ccc(Cl)c(F)c2)[C@@H](CC)C1
InChIInChI=1S/C17H24ClFN2O/c1-3-13-11-21(17(22)4-2)8-7-16(13)20-10-12-5-6-14(18)15(19)9-12/h5-6,9,13,16,20H,3-4,7-8,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyJCTAEAFBGUJITN-BBRMVZONSA-N
MW326.84 g/mol
LogP3.61
Rot. Bonds5

About 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one

1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one (PubChem CID 97097376) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
PubChem CID97097376
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2ccc(Cl)c(F)c2)[C@@H](CC)C1
InChIInChI=1S/C17H24ClFN2O/c1-3-13-11-21(17(22)4-2)8-7-16(13)20-10-12-5-6-14(18)15(19)9-12/h5-6,9,13,16,20H,3-4,7-8,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyJCTAEAFBGUJITN-BBRMVZONSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[3-ethyl-4-(naphthalen-2-ylmethylamino)piperidin-1-yl]propan-1-one
CID 71927405
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one
CID 97097336
1-[(3R,4R)-3-ethyl-4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethanone
CID 96996485
1-[3-ethyl-4-(ethylamino)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 114506772
1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 97025004
cyclopropyl-[(3R,4R)-3-ethyl-4-[(2-fluorophenyl)methylamino]piperidin-1-yl]methanone
CID 97097565
cyclopropyl-[(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
CID 97097463
1-[3-ethyl-4-(1,3-thiazol-4-ylmethylamino)piperidin-1-yl]propan-1-one
CID 71871926
1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 71927424
1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 97097300

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one (CID 97097376) is 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](NCc2ccc(Cl)c(F)c2)[C@@H](CC)C1.
What is the InChIKey of 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
The InChIKey is JCTAEAFBGUJITN-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24ClFN2O/c1-3-13-11-21(17(22)4-2)8-7-16(13)20-10-12-5-6-14(18)15(19)9-12/h5-6,9,13,16,20H,3-4,7-8,10-11H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one has a molecular weight of 326.84 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 97097376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).