(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

C20H27FN2O2 — CID 95250770

IUPAC(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H27FN2O2/c1-15(13-16-5-4-6-18(21)14-16)19(24)23-11-7-17(8-12-23)20(25)22-9-2-3-10-22/h4-6,14-15,17H,2-3,7-13H2,1H3/t15-/m0/s1
InChIKeyQQHFKYPYVCBMDP-HNNXBMFYSA-N
MW346.45 g/mol
LogP2.87
Rot. Bonds4

About (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 95250770) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
PubChem CID95250770
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H27FN2O2/c1-15(13-16-5-4-6-18(21)14-16)19(24)23-11-7-17(8-12-23)20(25)22-9-2-3-10-22/h4-6,14-15,17H,2-3,7-13H2,1H3/t15-/m0/s1
InChIKeyQQHFKYPYVCBMDP-HNNXBMFYSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
(2R)-3-(3-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607196
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 95151195
3-(3-fluorophenyl)-2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 48861491
4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide
CID 86875056
(2S)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 95648489
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
1-[4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 26401825
N-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32796393
1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119483635
3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one
CID 126766788

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one (CID 95250770) is (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one is C[C@@H](Cc1cccc(F)c1)C(=O)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The InChIKey is QQHFKYPYVCBMDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-15(13-16-5-4-6-18(21)14-16)19(24)23-11-7-17(8-12-23)20(25)22-9-2-3-10-22/h4-6,14-15,17H,2-3,7-13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 346.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95250770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).