3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C23H23ClF6N6O2S — CID 85469771

IUPAC3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CCCN(CCC(F)(F)F)C4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H23ClF6N6O2S/c24-18-11-14(32-21-33-20(31)34-35-21)10-17(23(28,29)30)19(18)13-3-5-15(6-4-13)39(37,38)16-2-1-8-36(12-16)9-7-22(25,26)27/h3-6,10-11,16H,1-2,7-9,12H2,(H4,31,32,33,34,35)
InChIKeyVRWAQSBGNSRHKQ-UHFFFAOYSA-N
MW596.99 g/mol
LogP5.66
Rot. Bonds7

About 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469771) has the molecular formula C23H23ClF6N6O2S and a molecular weight of 596.99 g/mol. Its IUPAC name is 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469771
Molecular FormulaC23H23ClF6N6O2S
Molecular Weight596.99 g/mol
Exact Mass596.12
IUPAC Name3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CCCN(CCC(F)(F)F)C4)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H23ClF6N6O2S/c24-18-11-14(32-21-33-20(31)34-35-21)10-17(23(28,29)30)19(18)13-3-5-15(6-4-13)39(37,38)16-2-1-8-36(12-16)9-7-22(25,26)27/h3-6,10-11,16H,1-2,7-9,12H2,(H4,31,32,33,34,35)
InChIKeyVRWAQSBGNSRHKQ-UHFFFAOYSA-N
XLogP5.66
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469771) is 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CCCN(CCC(F)(F)F)C4)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VRWAQSBGNSRHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF6N6O2S/c24-18-11-14(32-21-33-20(31)34-35-21)10-17(23(28,29)30)19(18)13-3-5-15(6-4-13)39(37,38)16-2-1-8-36(12-16)9-7-22(25,26)27/h3-6,10-11,16H,1-2,7-9,12H2,(H4,31,32,33,34,35).
What are the key properties of 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 596.99 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-5-(trifluoromethyl)-4-[4-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]sulfonylphenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).