4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

C30H37F3N8O — CID 86279823

IUPAC4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESO=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCC(C(F)(F)F)CC5)CC4)cn3)nc12
InChIInChI=1S/C30H37F3N8O/c31-30(32,33)21-6-12-39(13-7-21)22-8-14-40(15-9-22)23-4-5-25(34-18-23)37-28-35-17-20-16-24-27(42)36-19-29(10-2-1-3-11-29)41(24)26(20)38-28/h4-5,16-18,21-22H,1-3,6-15,19H2,(H,36,42)(H,34,35,37,38)
InChIKeyJKTDPJGOPWGJLD-UHFFFAOYSA-N
MW582.68 g/mol
LogP5.22
Rot. Bonds4

About 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (PubChem CID 86279823) has the molecular formula C30H37F3N8O and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
PubChem CID86279823
Molecular FormulaC30H37F3N8O
Molecular Weight582.68 g/mol
Exact Mass582.30
IUPAC Name4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESO=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCC(C(F)(F)F)CC5)CC4)cn3)nc12
InChIInChI=1S/C30H37F3N8O/c31-30(32,33)21-6-12-39(13-7-21)22-8-14-40(15-9-22)23-4-5-25(34-18-23)37-28-35-17-20-16-24-27(42)36-19-29(10-2-1-3-11-29)41(24)26(20)38-28/h4-5,16-18,21-22H,1-3,6-15,19H2,(H,36,42)(H,34,35,37,38)
InChIKeyJKTDPJGOPWGJLD-UHFFFAOYSA-N
XLogP5.22
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (CID 86279823) is 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is O=C1NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCC(N5CCC(C(F)(F)F)CC5)CC4)cn3)nc12.
What is the InChIKey of 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The InChIKey is JKTDPJGOPWGJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N8O/c31-30(32,33)21-6-12-39(13-7-21)22-8-14-40(15-9-22)23-4-5-25(34-18-23)37-28-35-17-20-16-24-27(42)36-19-29(10-2-1-3-11-29)41(24)26(20)38-28/h4-5,16-18,21-22H,1-3,6-15,19H2,(H,36,42)(H,34,35,37,38).
What are the key properties of 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one has a molecular weight of 582.68 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 86279823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).