N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine

C19H25F3N6O2S — CID 129130809

IUPACN-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
SMILESCCCN(c1ncc2cnc3[nH]ccc3n12)C1CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H25F3N6O2S/c1-2-8-27(18-25-12-15-11-24-17-16(28(15)18)5-7-23-17)14-4-3-9-26(13-14)31(29,30)10-6-19(20,21)22/h5,7,11-12,14,23H,2-4,6,8-10,13H2,1H3
InChIKeyHHKNLSRKJKNCDM-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.17
Rot. Bonds7

About N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine

N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine (PubChem CID 129130809) has the molecular formula C19H25F3N6O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine.

Molecular Properties

Compound NameN-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
PubChem CID129130809
Molecular FormulaC19H25F3N6O2S
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC NameN-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
SMILESCCCN(c1ncc2cnc3[nH]ccc3n12)C1CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H25F3N6O2S/c1-2-8-27(18-25-12-15-11-24-17-16(28(15)18)5-7-23-17)14-4-3-9-26(13-14)31(29,30)10-6-19(20,21)22/h5,7,11-12,14,23H,2-4,6,8-10,13H2,1H3
InChIKeyHHKNLSRKJKNCDM-UHFFFAOYSA-N
XLogP3.17
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The IUPAC name of N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine (CID 129130809) is N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine.
What is the SMILES notation for N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The canonical SMILES for N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine is CCCN(c1ncc2cnc3[nH]ccc3n12)C1CCCN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The InChIKey is HHKNLSRKJKNCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2S/c1-2-8-27(18-25-12-15-11-24-17-16(28(15)18)5-7-23-17)14-4-3-9-26(13-14)31(29,30)10-6-19(20,21)22/h5,7,11-12,14,23H,2-4,6,8-10,13H2,1H3.
What are the key properties of N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine has a molecular weight of 458.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine is sourced from PubChem (CID 129130809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).