3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal

C23H23ClF6N6O2 — CID 158754654

IUPAC3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(OC4CCCNC4)cc3)c(C(F)(F)F)c2)n[nH]1.O=CCC(F)(F)F
InChIInChI=1S/C20H20ClF3N6O.C3H3F3O/c21-16-9-12(27-19-28-18(25)29-30-19)8-15(20(22,23)24)17(16)11-3-5-13(6-4-11)31-14-2-1-7-26-10-14;4-3(5,6)1-2-7/h3-6,8-9,14,26H,1-2,7,10H2,(H4,25,27,28,29,30);2H,1H2
InChIKeyINXKLHPGLOABEQ-UHFFFAOYSA-N
MW564.92 g/mol
LogP5.74
Rot. Bonds6

About 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal

3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal (PubChem CID 158754654) has the molecular formula C23H23ClF6N6O2 and a molecular weight of 564.92 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal.

Molecular Properties

Compound Name3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal
PubChem CID158754654
Molecular FormulaC23H23ClF6N6O2
Molecular Weight564.92 g/mol
Exact Mass564.15
IUPAC Name3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(OC4CCCNC4)cc3)c(C(F)(F)F)c2)n[nH]1.O=CCC(F)(F)F
InChIInChI=1S/C20H20ClF3N6O.C3H3F3O/c21-16-9-12(27-19-28-18(25)29-30-19)8-15(20(22,23)24)17(16)11-3-5-13(6-4-11)31-14-2-1-7-26-10-14;4-3(5,6)1-2-7/h3-6,8-9,14,26H,1-2,7,10H2,(H4,25,27,28,29,30);2H,1H2
InChIKeyINXKLHPGLOABEQ-UHFFFAOYSA-N
XLogP5.74
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.92
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal 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 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal?
The IUPAC name of 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal (CID 158754654) is 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal.
What is the SMILES notation for 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal?
The canonical SMILES for 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal is Nc1nc(Nc2cc(Cl)c(-c3ccc(OC4CCCNC4)cc3)c(C(F)(F)F)c2)n[nH]1.O=CCC(F)(F)F.
What is the InChIKey of 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal?
The InChIKey is INXKLHPGLOABEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O.C3H3F3O/c21-16-9-12(27-19-28-18(25)29-30-19)8-15(20(22,23)24)17(16)11-3-5-13(6-4-11)31-14-2-1-7-26-10-14;4-3(5,6)1-2-7/h3-6,8-9,14,26H,1-2,7,10H2,(H4,25,27,28,29,30);2H,1H2.
What are the key properties of 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal?
3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal has a molecular weight of 564.92 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal is sourced from PubChem (CID 158754654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).