2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone

C22H21F2N5O — CID 58557199

IUPAC2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone
SMILESC[C@H]1CCN(C(=O)Cc2ccc(F)cc2F)C[C@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H21F2N5O/c1-13-5-7-28(20(30)8-14-2-3-15(23)9-18(14)24)12-17(13)22-27-11-16-10-26-21-19(29(16)22)4-6-25-21/h2-4,6,9-11,13,17,25H,5,7-8,12H2,1H3/t13-,17+/m0/s1
InChIKeyXWSRYDHWQKGECZ-SUMWQHHRSA-N
MW409.44 g/mol
LogP3.68
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone (PubChem CID 58557199) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone
PubChem CID58557199
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone
SMILESC[C@H]1CCN(C(=O)Cc2ccc(F)cc2F)C[C@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H21F2N5O/c1-13-5-7-28(20(30)8-14-2-3-15(23)9-18(14)24)12-17(13)22-27-11-16-10-26-21-19(29(16)22)4-6-25-21/h2-4,6,9-11,13,17,25H,5,7-8,12H2,1H3/t13-,17+/m0/s1
InChIKeyXWSRYDHWQKGECZ-SUMWQHHRSA-N
XLogP3.68
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone (CID 58557199) is 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone is C[C@H]1CCN(C(=O)Cc2ccc(F)cc2F)C[C@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
The InChIKey is XWSRYDHWQKGECZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-13-5-7-28(20(30)8-14-2-3-15(23)9-18(14)24)12-17(13)22-27-11-16-10-26-21-19(29(16)22)4-6-25-21/h2-4,6,9-11,13,17,25H,5,7-8,12H2,1H3/t13-,17+/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone has a molecular weight of 409.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58557199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).