2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C25H33F2N5O — CID 170650615

IUPAC2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1(C)[C@H]2CC=C(CN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)[C@@H]1C2
InChIInChI=1S/C25H33F2N5O/c1-24(2)19-4-3-18(22(24)11-19)13-30-7-9-31(10-8-30)14-25(33,15-32-17-28-16-29-32)21-6-5-20(26)12-23(21)27/h3,5-6,12,16-17,19,22,33H,4,7-11,13-15H2,1-2H3/t19-,22-,25?/m0/s1
InChIKeyCIROJBZUPLKJGH-HKJCUSPOSA-N
MW457.57 g/mol
LogP3.05
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 170650615) has the molecular formula C25H33F2N5O and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID170650615
Molecular FormulaC25H33F2N5O
Molecular Weight457.57 g/mol
Exact Mass457.27
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1(C)[C@H]2CC=C(CN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)[C@@H]1C2
InChIInChI=1S/C25H33F2N5O/c1-24(2)19-4-3-18(22(24)11-19)13-30-7-9-31(10-8-30)14-25(33,15-32-17-28-16-29-32)21-6-5-20(26)12-23(21)27/h3,5-6,12,16-17,19,22,33H,4,7-11,13-15H2,1-2H3/t19-,22-,25?/m0/s1
InChIKeyCIROJBZUPLKJGH-HKJCUSPOSA-N
XLogP3.05
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Related Compounds

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2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
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CID 50907306
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
1-[4-(4-benzylanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
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1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 86296331
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CID 71589503

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 170650615) is 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is CC1(C)[C@H]2CC=C(CN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)[C@@H]1C2.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CIROJBZUPLKJGH-HKJCUSPOSA-N. The full InChI is InChI=1S/C25H33F2N5O/c1-24(2)19-4-3-18(22(24)11-19)13-30-7-9-31(10-8-30)14-25(33,15-32-17-28-16-29-32)21-6-5-20(26)12-23(21)27/h3,5-6,12,16-17,19,22,33H,4,7-11,13-15H2,1-2H3/t19-,22-,25?/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 457.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 170650615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).