N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride

C27H28ClF3N4O2S — CID 139919174

IUPACN-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
SMILESCl.O=C(NCCCC1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C27H27F3N4O2S.ClH/c28-27(29,30)20-8-6-19(7-9-20)15-24(35)33-13-10-18(11-14-33)3-2-12-31-26(36)22-16-21-17-32-23-4-1-5-25(37-22)34(21)23;/h1,4-9,16-18H,2-3,10-15H2,(H,31,36);1H
InChIKeyGCNXUBZVQOTDFZ-UHFFFAOYSA-N
MW565.06 g/mol
LogP5.60
Rot. Bonds7

About N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride

N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride (PubChem CID 139919174) has the molecular formula C27H28ClF3N4O2S and a molecular weight of 565.06 g/mol. Its IUPAC name is N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
PubChem CID139919174
Molecular FormulaC27H28ClF3N4O2S
Molecular Weight565.06 g/mol
Exact Mass564.16
IUPAC NameN-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
SMILESCl.O=C(NCCCC1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C27H27F3N4O2S.ClH/c28-27(29,30)20-8-6-19(7-9-20)15-24(35)33-13-10-18(11-14-33)3-2-12-31-26(36)22-16-21-17-32-23-4-1-5-25(37-22)34(21)23;/h1,4-9,16-18H,2-3,10-15H2,(H,31,36);1H
InChIKeyGCNXUBZVQOTDFZ-UHFFFAOYSA-N
XLogP5.60
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.06
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride 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 N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
The IUPAC name of N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride (CID 139919174) is N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride is Cl.O=C(NCCCC1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
The InChIKey is GCNXUBZVQOTDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S.ClH/c28-27(29,30)20-8-6-19(7-9-20)15-24(35)33-13-10-18(11-14-33)3-2-12-31-26(36)22-16-21-17-32-23-4-1-5-25(37-22)34(21)23;/h1,4-9,16-18H,2-3,10-15H2,(H,31,36);1H.
What are the key properties of N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride has a molecular weight of 565.06 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride is sourced from PubChem (CID 139919174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).