1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid

C25H27F3NO4PS — CID 90673678

IUPAC1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid
SMILESFC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2.O=P(O)(O)O
InChIInChI=1S/C25H24F3NS.H3O4P/c26-25(27,28)30-21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17;1-5(2,3)4/h1-4,7-10,15,17H,5-6,11-14,16H2;(H3,1,2,3,4)
InChIKeyCGHKIONOVHRUHF-UHFFFAOYSA-N
MW525.53 g/mol
LogP6.16
Rot. Bonds3

About 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid

1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid (PubChem CID 90673678) has the molecular formula C25H27F3NO4PS and a molecular weight of 525.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid
PubChem CID90673678
Molecular FormulaC25H27F3NO4PS
Molecular Weight525.53 g/mol
Exact Mass525.14
IUPAC Name1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid
SMILESFC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2.O=P(O)(O)O
InChIInChI=1S/C25H24F3NS.H3O4P/c26-25(27,28)30-21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17;1-5(2,3)4/h1-4,7-10,15,17H,5-6,11-14,16H2;(H3,1,2,3,4)
InChIKeyCGHKIONOVHRUHF-UHFFFAOYSA-N
XLogP6.16
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid 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 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid (CID 90673678) is 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid is FC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2.O=P(O)(O)O.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid?
The InChIKey is CGHKIONOVHRUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NS.H3O4P/c26-25(27,28)30-21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17;1-5(2,3)4/h1-4,7-10,15,17H,5-6,11-14,16H2;(H3,1,2,3,4).
What are the key properties of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid?
1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid has a molecular weight of 525.53 g/mol, XLogP of 6.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid is sourced from PubChem (CID 90673678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).