2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

C28H25F3N2O5S — CID 53357134

IUPAC2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(C#N)cc(-c4cccc(C(F)(F)F)c4)c3)ccc2O1
InChIInChI=1S/C28H25F3N2O5S/c1-27(2)9-8-21-14-24(6-7-25(21)38-27)39(36,37)33(17-26(34)35)16-19-10-18(15-32)11-22(12-19)20-4-3-5-23(13-20)28(29,30)31/h3-7,10-14H,8-9,16-17H2,1-2H3,(H,34,35)
InChIKeyBFPLATRJSAJHLZ-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.62
Rot. Bonds7

About 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53357134) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53357134
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC Name2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(C#N)cc(-c4cccc(C(F)(F)F)c4)c3)ccc2O1
InChIInChI=1S/C28H25F3N2O5S/c1-27(2)9-8-21-14-24(6-7-25(21)38-27)39(36,37)33(17-26(34)35)16-19-10-18(15-32)11-22(12-19)20-4-3-5-23(13-20)28(29,30)31/h3-7,10-14H,8-9,16-17H2,1-2H3,(H,34,35)
InChIKeyBFPLATRJSAJHLZ-UHFFFAOYSA-N
XLogP5.62
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53357134) is 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(C#N)cc(-c4cccc(C(F)(F)F)c4)c3)ccc2O1.
What is the InChIKey of 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is BFPLATRJSAJHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-27(2)9-8-21-14-24(6-7-25(21)38-27)39(36,37)33(17-26(34)35)16-19-10-18(15-32)11-22(12-19)20-4-3-5-23(13-20)28(29,30)31/h3-7,10-14H,8-9,16-17H2,1-2H3,(H,34,35).
What are the key properties of 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 558.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-[3-(trifluoromethyl)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53357134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).