2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide

C25H26F5N5O5S2 — CID 153307470

IUPAC2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(S(=O)(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1
InChIInChI=1S/C25H26F5N5O5S2/c1-15-13-32-35(33-15)14-17-12-18(25(28,29)30)4-2-16(17)3-7-22(36)34-10-8-19(9-11-34)41(37,38)20-5-6-21(42(31,39)40)24(27)23(20)26/h2,4-6,12-13,19H,3,7-11,14H2,1H3,(H2,31,39,40)
InChIKeyGGRGMFPOBSMDBM-UHFFFAOYSA-N
MW635.64 g/mol
LogP2.98
Rot. Bonds8

About 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide

2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide (PubChem CID 153307470) has the molecular formula C25H26F5N5O5S2 and a molecular weight of 635.64 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide
PubChem CID153307470
Molecular FormulaC25H26F5N5O5S2
Molecular Weight635.64 g/mol
Exact Mass635.13
IUPAC Name2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(S(=O)(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1
InChIInChI=1S/C25H26F5N5O5S2/c1-15-13-32-35(33-15)14-17-12-18(25(28,29)30)4-2-16(17)3-7-22(36)34-10-8-19(9-11-34)41(37,38)20-5-6-21(42(31,39)40)24(27)23(20)26/h2,4-6,12-13,19H,3,7-11,14H2,1H3,(H2,31,39,40)
InChIKeyGGRGMFPOBSMDBM-UHFFFAOYSA-N
XLogP2.98
TPSA145.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.64
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-[3-[2-[(4-Methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 149043512
2,3-Difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
CID 153307472
3-Fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide
CID 153307473
2,3-Difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide
CID 153307476
3-Fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide
CID 153307484
3-Fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide
CID 153307489
4-Fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 153307490

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide (CID 153307470) is 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(S(=O)(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1.
What is the InChIKey of 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide?
The InChIKey is GGRGMFPOBSMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N5O5S2/c1-15-13-32-35(33-15)14-17-12-18(25(28,29)30)4-2-16(17)3-7-22(36)34-10-8-19(9-11-34)41(37,38)20-5-6-21(42(31,39)40)24(27)23(20)26/h2,4-6,12-13,19H,3,7-11,14H2,1H3,(H2,31,39,40).
What are the key properties of 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide?
2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide has a molecular weight of 635.64 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 153307470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).