3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide

C26H29F4N5O5S2 — CID 153307489

IUPAC3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CS(=O)(=O)c3ccc(S(N)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O5S2/c1-17-14-32-35(33-17)15-20-12-21(26(28,29)30)4-2-19(20)3-7-25(36)34-10-8-18(9-11-34)16-41(37,38)24-6-5-22(13-23(24)27)42(31,39)40/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,39,40)
InChIKeyBBRBWEHJAGXXOG-UHFFFAOYSA-N
MW631.67 g/mol
LogP3.09
Rot. Bonds9

About 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide

3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide (PubChem CID 153307489) has the molecular formula C26H29F4N5O5S2 and a molecular weight of 631.67 g/mol. Its IUPAC name is 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide
PubChem CID153307489
Molecular FormulaC26H29F4N5O5S2
Molecular Weight631.67 g/mol
Exact Mass631.15
IUPAC Name3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CS(=O)(=O)c3ccc(S(N)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O5S2/c1-17-14-32-35(33-17)15-20-12-21(26(28,29)30)4-2-19(20)3-7-25(36)34-10-8-18(9-11-34)16-41(37,38)24-6-5-22(13-23(24)27)42(31,39)40/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,39,40)
InChIKeyBBRBWEHJAGXXOG-UHFFFAOYSA-N
XLogP3.09
TPSA145.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.67
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide
CID 153307470
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
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 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide (CID 153307489) is 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CS(=O)(=O)c3ccc(S(N)(=O)=O)cc3F)CC2)n1.
What is the InChIKey of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide?
The InChIKey is BBRBWEHJAGXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O5S2/c1-17-14-32-35(33-17)15-20-12-21(26(28,29)30)4-2-19(20)3-7-25(36)34-10-8-18(9-11-34)16-41(37,38)24-6-5-22(13-23(24)27)42(31,39)40/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,39,40).
What are the key properties of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide?
3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide has a molecular weight of 631.67 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide is sourced from PubChem (CID 153307489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).