(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone

C20H20ClFN2O3 — CID 42198210

IUPAC(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H20ClFN2O3/c21-13-3-5-17(22)16(10-13)20(25)24-7-1-2-15(12-24)23-14-4-6-18-19(11-14)27-9-8-26-18/h3-6,10-11,15,23H,1-2,7-9,12H2/t15-/m0/s1
InChIKeyHAAGQPIYFZXBGG-HNNXBMFYSA-N
MW390.84 g/mol
LogP3.97
Rot. Bonds3

About (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone (PubChem CID 42198210) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
PubChem CID42198210
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H20ClFN2O3/c21-13-3-5-17(22)16(10-13)20(25)24-7-1-2-15(12-24)23-14-4-6-18-19(11-14)27-9-8-26-18/h3-6,10-11,15,23H,1-2,7-9,12H2/t15-/m0/s1
InChIKeyHAAGQPIYFZXBGG-HNNXBMFYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3-anilinopiperidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 45192484
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 25276857
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126439598
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
(5-chloro-2-fluorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 55187226
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45193328
(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42522859

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone (CID 42198210) is (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone is O=C(c1cc(Cl)ccc1F)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
The InChIKey is HAAGQPIYFZXBGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c21-13-3-5-17(22)16(10-13)20(25)24-7-1-2-15(12-24)23-14-4-6-18-19(11-14)27-9-8-26-18/h3-6,10-11,15,23H,1-2,7-9,12H2/t15-/m0/s1.
What are the key properties of (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone has a molecular weight of 390.84 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 42198210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).