N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide

C21H20F2N6O — CID 140572433

IUPACN-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccc(F)cc2F)CC1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H20F2N6O/c1-12-5-7-28(21(30)27-17-3-2-13(22)8-16(17)23)11-15(12)20-26-10-14-9-25-19-18(29(14)20)4-6-24-19/h2-4,6,8-10,12,15,24H,5,7,11H2,1H3,(H,27,30)
InChIKeyDYKKQMOCGLDYCG-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.15
Rot. Bonds2

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

N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide (PubChem CID 140572433) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
PubChem CID140572433
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC NameN-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccc(F)cc2F)CC1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H20F2N6O/c1-12-5-7-28(21(30)27-17-3-2-13(22)8-16(17)23)11-15(12)20-26-10-14-9-25-19-18(29(14)20)4-6-24-19/h2-4,6,8-10,12,15,24H,5,7,11H2,1H3,(H,27,30)
InChIKeyDYKKQMOCGLDYCG-UHFFFAOYSA-N
XLogP4.15
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,4R)-N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide
CID 137466135
[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]-morpholin-4-ylmethanone
CID 123273203
[(3R,4R)-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]-[(2R)-oxan-2-yl]methanone
CID 58558119
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 123203516
(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbaldehyde
CID 129131122
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58557279
(2-methylpropan-2-yl)oxy-[(3R,4R)-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]methanol
CID 137466208
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
6-[(3R,4R)-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]pyridazine-3-carbonitrile
CID 58558098
1-(3-methyl-1,2-oxazol-5-yl)ethanone;12-[(3S,4S)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159638663
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide (CID 140572433) is N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide is CC1CCN(C(=O)Nc2ccc(F)cc2F)CC1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
The InChIKey is DYKKQMOCGLDYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-12-5-7-28(21(30)27-17-3-2-13(22)8-16(17)23)11-15(12)20-26-10-14-9-25-19-18(29(14)20)4-6-24-19/h2-4,6,8-10,12,15,24H,5,7,11H2,1H3,(H,27,30).
What are the key properties of N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide?
N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxamide is sourced from PubChem (CID 140572433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).