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

C27H30F5N5O5S2 — CID 153307472

IUPAC2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CCS(=O)(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1
InChIInChI=1S/C27H30F5N5O5S2/c1-17-15-34-37(35-17)16-20-14-21(27(30,31)32)4-2-19(20)3-7-24(38)36-11-8-18(9-12-36)10-13-43(39,40)22-5-6-23(44(33,41)42)26(29)25(22)28/h2,4-6,14-15,18H,3,7-13,16H2,1H3,(H2,33,41,42)
InChIKeyUSCVGOFCSROWRS-UHFFFAOYSA-N
MW663.69 g/mol
LogP3.61
Rot. Bonds10

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

2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide (PubChem CID 153307472) has the molecular formula C27H30F5N5O5S2 and a molecular weight of 663.69 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
PubChem CID153307472
Molecular FormulaC27H30F5N5O5S2
Molecular Weight663.69 g/mol
Exact Mass663.16
IUPAC Name2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CCS(=O)(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1
InChIInChI=1S/C27H30F5N5O5S2/c1-17-15-34-37(35-17)16-20-14-21(27(30,31)32)4-2-19(20)3-7-24(38)36-11-8-18(9-12-36)10-13-43(39,40)22-5-6-23(44(33,41)42)26(29)25(22)28/h2,4-6,14-15,18H,3,7-13,16H2,1H3,(H2,33,41,42)
InChIKeyUSCVGOFCSROWRS-UHFFFAOYSA-N
XLogP3.61
TPSA145.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.69
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide 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 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
The IUPAC name of 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide (CID 153307472) is 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
The canonical SMILES for 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CCS(=O)(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1.
What is the InChIKey of 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
The InChIKey is USCVGOFCSROWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N5O5S2/c1-17-15-34-37(35-17)16-20-14-21(27(30,31)32)4-2-19(20)3-7-24(38)36-11-8-18(9-12-36)10-13-43(39,40)22-5-6-23(44(33,41)42)26(29)25(22)28/h2,4-6,14-15,18H,3,7-13,16H2,1H3,(H2,33,41,42).
What are the key properties of 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide?
2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide has a molecular weight of 663.69 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide is sourced from PubChem (CID 153307472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).