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

C26H32ClF3N6O2S — CID 85469828

IUPAC3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCN1CCCC(S(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C26H32ClF3N6O2S/c1-25(2,3)10-12-36-11-4-5-19(15-36)39(37,38)18-8-6-16(7-9-18)22-20(26(28,29)30)13-17(14-21(22)27)32-24-33-23(31)34-35-24/h6-9,13-14,19H,4-5,10-12,15H2,1-3H3,(H4,31,32,33,34,35)
InChIKeyNXRRTSHFIHGMOW-UHFFFAOYSA-N
MW585.10 g/mol
LogP6.14
Rot. Bonds7

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

3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469828) has the molecular formula C26H32ClF3N6O2S and a molecular weight of 585.10 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469828
Molecular FormulaC26H32ClF3N6O2S
Molecular Weight585.10 g/mol
Exact Mass584.19
IUPAC Name3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCN1CCCC(S(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C26H32ClF3N6O2S/c1-25(2,3)10-12-36-11-4-5-19(15-36)39(37,38)18-8-6-16(7-9-18)22-20(26(28,29)30)13-17(14-21(22)27)32-24-33-23(31)34-35-24/h6-9,13-14,19H,4-5,10-12,15H2,1-3H3,(H4,31,32,33,34,35)
InChIKeyNXRRTSHFIHGMOW-UHFFFAOYSA-N
XLogP6.14
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469828) is 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)CCN1CCCC(S(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1.
What is the InChIKey of 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NXRRTSHFIHGMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N6O2S/c1-25(2,3)10-12-36-11-4-5-19(15-36)39(37,38)18-8-6-16(7-9-18)22-20(26(28,29)30)13-17(14-21(22)27)32-24-33-23(31)34-35-24/h6-9,13-14,19H,4-5,10-12,15H2,1-3H3,(H4,31,32,33,34,35).
What are the key properties of 3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 585.10 g/mol, XLogP of 6.14, 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-4-[4-[1-(3,3-dimethylbutyl)piperidin-3-yl]sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).