4,4,4-trifluoro-1-[(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]butan-1-one

C18H20F3N5O — CID 58558106

IUPAC4,4,4-trifluoro-1-[(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]butan-1-one
SMILESC[C@@H]1CCN(C(=O)CCC(F)(F)F)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F3N5O/c1-11-4-7-25(15(27)2-5-18(19,20)21)10-13(11)17-24-9-12-8-23-16-14(26(12)17)3-6-22-16/h3,6,8-9,11,13,22H,2,4-5,7,10H2,1H3/t11-,13+/m1/s1
InChIKeyWYUYZBIYZXOLPG-YPMHNXCESA-N
MW379.39 g/mol
LogP3.51
Rot. Bonds3

About 4,4,4-trifluoro-1-[(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]butan-1-one

4,4,4-trifluoro-1-[(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]butan-1-one (PubChem CID 58558106) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(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]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(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]butan-1-one
PubChem CID58558106
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name4,4,4-trifluoro-1-[(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]butan-1-one
SMILESC[C@@H]1CCN(C(=O)CCC(F)(F)F)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F3N5O/c1-11-4-7-25(15(27)2-5-18(19,20)21)10-13(11)17-24-9-12-8-23-16-14(26(12)17)3-6-22-16/h3,6,8-9,11,13,22H,2,4-5,7,10H2,1H3/t11-,13+/m1/s1
InChIKeyWYUYZBIYZXOLPG-YPMHNXCESA-N
XLogP3.51
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-[(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]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(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]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(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]butan-1-one (CID 58558106) is 4,4,4-trifluoro-1-[(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]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(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]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(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]butan-1-one is C[C@@H]1CCN(C(=O)CCC(F)(F)F)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 4,4,4-trifluoro-1-[(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]butan-1-one?
The InChIKey is WYUYZBIYZXOLPG-YPMHNXCESA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-11-4-7-25(15(27)2-5-18(19,20)21)10-13(11)17-24-9-12-8-23-16-14(26(12)17)3-6-22-16/h3,6,8-9,11,13,22H,2,4-5,7,10H2,1H3/t11-,13+/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(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]butan-1-one?
4,4,4-trifluoro-1-[(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]butan-1-one has a molecular weight of 379.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(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]butan-1-one is sourced from PubChem (CID 58558106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).