4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide

C18H19F3N6O — CID 136631321

IUPAC4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide
SMILESO=C(CCC(F)(F)F)NC1CCCN(c2[nH]ccc3nnc4nccc4c23)C1
InChIInChI=1S/C18H19F3N6O/c19-18(20,21)6-3-14(28)24-11-2-1-9-27(10-11)17-15-12-4-7-22-16(12)26-25-13(15)5-8-23-17/h4-5,7-8,11,23H,1-3,6,9-10H2,(H,24,28)
InChIKeyRJDRMAFYRLFALR-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.93
Rot. Bonds4

About 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide

4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide (PubChem CID 136631321) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide
PubChem CID136631321
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide
SMILESO=C(CCC(F)(F)F)NC1CCCN(c2[nH]ccc3nnc4nccc4c23)C1
InChIInChI=1S/C18H19F3N6O/c19-18(20,21)6-3-14(28)24-11-2-1-9-27(10-11)17-15-12-4-7-22-16(12)26-25-13(15)5-8-23-17/h4-5,7-8,11,23H,1-3,6,9-10H2,(H,24,28)
InChIKeyRJDRMAFYRLFALR-UHFFFAOYSA-N
XLogP2.93
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide (CID 136631321) is 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide is O=C(CCC(F)(F)F)NC1CCCN(c2[nH]ccc3nnc4nccc4c23)C1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide?
The InChIKey is RJDRMAFYRLFALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c19-18(20,21)6-3-14(28)24-11-2-1-9-27(10-11)17-15-12-4-7-22-16(12)26-25-13(15)5-8-23-17/h4-5,7-8,11,23H,1-3,6,9-10H2,(H,24,28).
What are the key properties of 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide?
4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide has a molecular weight of 392.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide is sourced from PubChem (CID 136631321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).