2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C22H24F4N2O4S — CID 11496816

IUPAC2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)N(c3ccc(C(F)(F)F)c(F)c3)[C@@H](C)C2)cc1CC(=O)O
InChIInChI=1S/C22H24F4N2O4S/c1-13-4-6-18(8-16(13)9-21(29)30)33(31,32)27-11-14(2)28(15(3)12-27)17-5-7-19(20(23)10-17)22(24,25)26/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,29,30)/t14-,15+
InChIKeyCWVMOLYKGQRZRA-GASCZTMLSA-N
MW488.50 g/mol
LogP4.07
Rot. Bonds5

About 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 11496816) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID11496816
Molecular FormulaC22H24F4N2O4S
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)N(c3ccc(C(F)(F)F)c(F)c3)[C@@H](C)C2)cc1CC(=O)O
InChIInChI=1S/C22H24F4N2O4S/c1-13-4-6-18(8-16(13)9-21(29)30)33(31,32)27-11-14(2)28(15(3)12-27)17-5-7-19(20(23)10-17)22(24,25)26/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,29,30)/t14-,15+
InChIKeyCWVMOLYKGQRZRA-GASCZTMLSA-N
XLogP4.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 11496816) is 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(c3ccc(C(F)(F)F)c(F)c3)[C@@H](C)C2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is CWVMOLYKGQRZRA-GASCZTMLSA-N. The full InChI is InChI=1S/C22H24F4N2O4S/c1-13-4-6-18(8-16(13)9-21(29)30)33(31,32)27-11-14(2)28(15(3)12-27)17-5-7-19(20(23)10-17)22(24,25)26/h4-8,10,14-15H,9,11-12H2,1-3H3,(H,29,30)/t14-,15+.
What are the key properties of 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 488.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S,5R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 11496816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).