(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one

C25H34FN3O — CID 156758872

IUPAC(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one
SMILESCNC[C@@H](C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C25H34FN3O/c1-19(20-9-8-12-22(26)17-20)23(18-27-2)24(30)29-15-13-25(14-16-29,28(3)4)21-10-6-5-7-11-21/h5-12,17,19,23,27H,13-16,18H2,1-4H3/t19-,23+/m0/s1
InChIKeyCTUQPJPPARWWAX-WMZHIEFXSA-N
MW411.57 g/mol
LogP3.84
Rot. Bonds7

About (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one

(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one (PubChem CID 156758872) has the molecular formula C25H34FN3O and a molecular weight of 411.57 g/mol. Its IUPAC name is (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one
PubChem CID156758872
Molecular FormulaC25H34FN3O
Molecular Weight411.57 g/mol
Exact Mass411.27
IUPAC Name(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one
SMILESCNC[C@@H](C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C25H34FN3O/c1-19(20-9-8-12-22(26)17-20)23(18-27-2)24(30)29-15-13-25(14-16-29,28(3)4)21-10-6-5-7-11-21/h5-12,17,19,23,27H,13-16,18H2,1-4H3/t19-,23+/m0/s1
InChIKeyCTUQPJPPARWWAX-WMZHIEFXSA-N
XLogP3.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 166680199
(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-2-(methylaminomethyl)-3-phenylbutan-1-one
CID 156758850
1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(2-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 166680141
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(methylamino)propan-1-one;dihydrochloride
CID 166680108
benzyl N-[(2S,3R)-2-[4-(dimethylamino)-4-phenylpiperidine-1-carbonyl]-3-phenylbutyl]-N-methylcarbamate
CID 156758965
2-(aminomethyl)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-phenylpentan-1-one;dihydrochloride
CID 166680112
(2R,3R)-3-amino-2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]butan-1-one;dihydrochloride
CID 156759016
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689497
2-benzyl-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(ethylamino)propan-1-one
CID 156758983
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 134057340
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-1-one
CID 81353078

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
The IUPAC name of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one (CID 156758872) is (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one.
What is the SMILES notation for (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
The canonical SMILES for (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one is CNC[C@@H](C(=O)N1CCC(c2ccccc2)(N(C)C)CC1)[C@@H](C)c1cccc(F)c1.
What is the InChIKey of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
The InChIKey is CTUQPJPPARWWAX-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H34FN3O/c1-19(20-9-8-12-22(26)17-20)23(18-27-2)24(30)29-15-13-25(14-16-29,28(3)4)21-10-6-5-7-11-21/h5-12,17,19,23,27H,13-16,18H2,1-4H3/t19-,23+/m0/s1.
What are the key properties of (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one?
(2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one has a molecular weight of 411.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-3-(3-fluorophenyl)-2-(methylaminomethyl)butan-1-one is sourced from PubChem (CID 156758872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).