6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C27H21ClF6N2O6 — CID 46927000

IUPAC6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(Oc4cc(C(F)(F)F)c(C(=O)O)cn4)cc3Cl)C(F)(F)F)cc21
InChIInChI=1S/C27H21ClF6N2O6/c1-3-36-20-8-14(4-7-21(20)41-12-23(36)37)25(40,27(32,33)34)13(2)16-6-5-15(9-19(16)28)42-22-10-18(26(29,30)31)17(11-35-22)24(38)39/h4-11,13,40H,3,12H2,1-2H3,(H,38,39)/t13-,25-/m1/s1
InChIKeyAXTXNLDJOGYNJA-YMXBGEKHSA-N
MW618.91 g/mol
LogP6.54
Rot. Bonds7

About 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 46927000) has the molecular formula C27H21ClF6N2O6 and a molecular weight of 618.91 g/mol. Its IUPAC name is 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID46927000
Molecular FormulaC27H21ClF6N2O6
Molecular Weight618.91 g/mol
Exact Mass618.10
IUPAC Name6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(Oc4cc(C(F)(F)F)c(C(=O)O)cn4)cc3Cl)C(F)(F)F)cc21
InChIInChI=1S/C27H21ClF6N2O6/c1-3-36-20-8-14(4-7-21(20)41-12-23(36)37)25(40,27(32,33)34)13(2)16-6-5-15(9-19(16)28)42-22-10-18(26(29,30)31)17(11-35-22)24(38)39/h4-11,13,40H,3,12H2,1-2H3,(H,38,39)/t13-,25-/m1/s1
InChIKeyAXTXNLDJOGYNJA-YMXBGEKHSA-N
XLogP6.54
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

CID 46926751
CID 46926751
CID 46926752
CID 46926752
CID 46926918
CID 46926918
CID 46926919
CID 46926919
CID 46927001
CID 46927001
CID 59507310
CID 59507310
CID 59507311
CID 59507311
CID 59507316
CID 59507316
CID 59507320
CID 59507320
CID 59507323
CID 59507323
CID 59507325
CID 59507325
CID 59507333
CID 59507333

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 46927000) is 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid is CCN1C(=O)COc2ccc([C@](O)([C@H](C)c3ccc(Oc4cc(C(F)(F)F)c(C(=O)O)cn4)cc3Cl)C(F)(F)F)cc21.
What is the InChIKey of 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is AXTXNLDJOGYNJA-YMXBGEKHSA-N. The full InChI is InChI=1S/C27H21ClF6N2O6/c1-3-36-20-8-14(4-7-21(20)41-12-23(36)37)25(40,27(32,33)34)13(2)16-6-5-15(9-19(16)28)42-22-10-18(26(29,30)31)17(11-35-22)24(38)39/h4-11,13,40H,3,12H2,1-2H3,(H,38,39)/t13-,25-/m1/s1.
What are the key properties of 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 618.91 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 46927000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).