(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid

C22H23F3N2O4 — CID 142386527

IUPAC(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CC(Nc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C22H23F3N2O4/c1-12(20(29)30)18(28)14-5-4-13-6-7-21(31-17(13)9-14)10-15(11-21)27-19-16(22(23,24)25)3-2-8-26-19/h2-5,8-9,12,15,18,28H,6-7,10-11H2,1H3,(H,26,27)(H,29,30)/t12-,15?,18+,21?/m0/s1
InChIKeyZEBSWOJDJFDGEK-MGJPWAENSA-N
MW436.43 g/mol
LogP4.19
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid

(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid (PubChem CID 142386527) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
PubChem CID142386527
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CC(Nc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C22H23F3N2O4/c1-12(20(29)30)18(28)14-5-4-13-6-7-21(31-17(13)9-14)10-15(11-21)27-19-16(22(23,24)25)3-2-8-26-19/h2-5,8-9,12,15,18,28H,6-7,10-11H2,1H3,(H,26,27)(H,29,30)/t12-,15?,18+,21?/m0/s1
InChIKeyZEBSWOJDJFDGEK-MGJPWAENSA-N
XLogP4.19
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid (CID 142386527) is (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid is C[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CC(Nc2ncccc2C(F)(F)F)C1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?
The InChIKey is ZEBSWOJDJFDGEK-MGJPWAENSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-12(20(29)30)18(28)14-5-4-13-6-7-21(31-17(13)9-14)10-15(11-21)27-19-16(22(23,24)25)3-2-8-26-19/h2-5,8-9,12,15,18,28H,6-7,10-11H2,1H3,(H,26,27)(H,29,30)/t12-,15?,18+,21?/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?
(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid has a molecular weight of 436.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid is sourced from PubChem (CID 142386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).