[(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]-[4-(trifluoromethyl)phenyl]methanone

C22H20F3N5O — CID 58557690

IUPAC[(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]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H20F3N5O/c1-13-7-9-29(21(31)14-2-4-15(5-3-14)22(23,24)25)12-17(13)20-28-11-16-10-27-19-18(30(16)20)6-8-26-19/h2-6,8,10-11,13,17,26H,7,9,12H2,1H3/t13-,17+/m1/s1
InChIKeyDKACSARZOUQWRP-DYVFJYSZSA-N
MW427.43 g/mol
LogP4.50
Rot. Bonds2

About [(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]-[4-(trifluoromethyl)phenyl]methanone

[(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]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58557690) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is [(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]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(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]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58557690
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name[(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]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H20F3N5O/c1-13-7-9-29(21(31)14-2-4-15(5-3-14)22(23,24)25)12-17(13)20-28-11-16-10-27-19-18(30(16)20)6-8-26-19/h2-6,8,10-11,13,17,26H,7,9,12H2,1H3/t13-,17+/m1/s1
InChIKeyDKACSARZOUQWRP-DYVFJYSZSA-N
XLogP4.50
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

azetidin-1-yl-[(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]methanone
CID 58557367
[(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]-pyrazin-2-ylmethanone;[(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]-pyrazin-2-ylmethanone
CID 159933139
(4,4-difluorocyclohexyl)-[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]methanone
CID 123767693
[(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
[(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]-(oxan-2-yl)methanone
CID 67997738
[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
3-methylsulfanyl-1-[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]propan-1-one
CID 129131206
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)piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 58557589
4-[(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]-4-oxobutanenitrile
CID 58557997
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
1-[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]-2-(1H-pyrrol-2-yl)ethanone
CID 123461293
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

Frequently Asked Questions

What is the IUPAC name of [(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]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(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]-[4-(trifluoromethyl)phenyl]methanone (CID 58557690) is [(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]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(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]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(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]-[4-(trifluoromethyl)phenyl]methanone is C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of [(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]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DKACSARZOUQWRP-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-13-7-9-29(21(31)14-2-4-15(5-3-14)22(23,24)25)12-17(13)20-28-11-16-10-27-19-18(30(16)20)6-8-26-19/h2-6,8,10-11,13,17,26H,7,9,12H2,1H3/t13-,17+/m1/s1.
What are the key properties of [(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]-[4-(trifluoromethyl)phenyl]methanone?
[(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]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 427.43 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58557690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).