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

C27H25F4NO6S — CID 53357792

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

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid (PubChem CID 53357792) has the molecular formula C27H25F4NO6S and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
• PubChem CID: 53357792
• Molecular Formula: C27H25F4NO6S
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.13
• IUPAC Name: 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
• SMILES: CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(F)cc(-c4ccc(OC(F)(F)F)cc4)c3)ccc2O1
• InChI: InChI=1S/C27H25F4NO6S/c1-26(2)10-9-19-14-23(7-8-24(19)38-26)39(35,36)32(16-25(33)34)15-17-11-20(13-21(28)12-17)18-3-5-22(6-4-18)37-27(29,30)31/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,33,34)
• InChIKey: SKVIRUHLUGBWEO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid (CID 53357792) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(F)cc(-c4ccc(OC(F)(F)F)cc4)c3)ccc2O1.

What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?

The InChIKey is SKVIRUHLUGBWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO6S/c1-26(2)10-9-19-14-23(7-8-24(19)38-26)39(35,36)32(16-25(33)34)15-17-11-20(13-21(28)12-17)18-3-5-22(6-4-18)37-27(29,30)31/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,33,34).

What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid has a molecular weight of 567.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 53357792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).