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

C28H25F3N2O6S — CID 53357135

IUPAC2-[[3-cyano-5-[4-(trifluoromethoxy)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(-c4ccc(OC(F)(F)F)cc4)c3)ccc2O1
InChIInChI=1S/C28H25F3N2O6S/c1-27(2)10-9-21-14-24(7-8-25(21)39-27)40(36,37)33(17-26(34)35)16-19-11-18(15-32)12-22(13-19)20-3-5-23(6-4-20)38-28(29,30)31/h3-8,11-14H,9-10,16-17H2,1-2H3,(H,34,35)
InChIKeyPZUZVBAQQPRAEE-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.50
Rot. Bonds8

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

2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53357135) has the molecular formula C28H25F3N2O6S and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53357135
Molecular FormulaC28H25F3N2O6S
Molecular Weight574.58 g/mol
Exact Mass574.14
IUPAC Name2-[[3-cyano-5-[4-(trifluoromethoxy)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(-c4ccc(OC(F)(F)F)cc4)c3)ccc2O1
InChIInChI=1S/C28H25F3N2O6S/c1-27(2)10-9-21-14-24(7-8-25(21)39-27)40(36,37)33(17-26(34)35)16-19-11-18(15-32)12-22(13-19)20-3-5-23(6-4-20)38-28(29,30)31/h3-8,11-14H,9-10,16-17H2,1-2H3,(H,34,35)
InChIKeyPZUZVBAQQPRAEE-UHFFFAOYSA-N
XLogP5.50
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53357135) is 2-[[3-cyano-5-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-cyano-5-[4-(trifluoromethoxy)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(-c4ccc(OC(F)(F)F)cc4)c3)ccc2O1.
What is the InChIKey of 2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is PZUZVBAQQPRAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O6S/c1-27(2)10-9-21-14-24(7-8-25(21)39-27)40(36,37)33(17-26(34)35)16-19-11-18(15-32)12-22(13-19)20-3-5-23(6-4-20)38-28(29,30)31/h3-8,11-14H,9-10,16-17H2,1-2H3,(H,34,35).
What are the key properties of 2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 574.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53357135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).