N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide

C30H33F3N2OS — CID 15150393

IUPACN-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide
SMILESCC12CCC(C(C(=S)N(C(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)=C1N1CCCCC1)C2(C)C
InChIInChI=1S/C30H33F3N2OS/c1-28(2)23-16-17-29(28,3)25(34-18-8-5-9-19-34)24(23)27(37)35(22-10-6-4-7-11-22)26(36)20-12-14-21(15-13-20)30(31,32)33/h4,6-7,10-15,23H,5,8-9,16-19H2,1-3H3
InChIKeyOUCJTLPEFJSULB-UHFFFAOYSA-N
MW526.67 g/mol
LogP7.88
Rot. Bonds4

About N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide

N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide (PubChem CID 15150393) has the molecular formula C30H33F3N2OS and a molecular weight of 526.67 g/mol. Its IUPAC name is N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide.

Molecular Properties

Compound NameN-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide
PubChem CID15150393
Molecular FormulaC30H33F3N2OS
Molecular Weight526.67 g/mol
Exact Mass526.23
IUPAC NameN-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide
SMILESCC12CCC(C(C(=S)N(C(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)=C1N1CCCCC1)C2(C)C
InChIInChI=1S/C30H33F3N2OS/c1-28(2)23-16-17-29(28,3)25(34-18-8-5-9-19-34)24(23)27(37)35(22-10-6-4-7-11-22)26(36)20-12-14-21(15-13-20)30(31,32)33/h4,6-7,10-15,23H,5,8-9,16-19H2,1-3H3
InChIKeyOUCJTLPEFJSULB-UHFFFAOYSA-N
XLogP7.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
The IUPAC name of N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide (CID 15150393) is N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide.
What is the SMILES notation for N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
The canonical SMILES for N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide is CC12CCC(C(C(=S)N(C(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)=C1N1CCCCC1)C2(C)C.
What is the InChIKey of N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
The InChIKey is OUCJTLPEFJSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2OS/c1-28(2)23-16-17-29(28,3)25(34-18-8-5-9-19-34)24(23)27(37)35(22-10-6-4-7-11-22)26(36)20-12-14-21(15-13-20)30(31,32)33/h4,6-7,10-15,23H,5,8-9,16-19H2,1-3H3.
What are the key properties of N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide has a molecular weight of 526.67 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(trifluoromethyl)-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide is sourced from PubChem (CID 15150393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).