(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C26H28ClF3N2O5 — CID 155254399

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CCC(c3ncc(C4CC(OC(F)(F)F)C4)o3)(CC1)CC2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C26H28ClF3N2O5/c27-15-1-2-19-17(11-15)18(33)12-20(35-19)22(34)32-25-6-3-24(4-7-25,5-8-25)23-31-13-21(36-23)14-9-16(10-14)37-26(28,29)30/h1-2,11,13-14,16,18,20,33H,3-10,12H2,(H,32,34)/t14?,16?,18-,20-,24?,25?/m1/s1
InChIKeySCLRJRMEZWJTCD-LYCLPITJSA-N
MW540.97 g/mol
LogP5.46
Rot. Bonds5

About (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254399) has the molecular formula C26H28ClF3N2O5 and a molecular weight of 540.97 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254399
Molecular FormulaC26H28ClF3N2O5
Molecular Weight540.97 g/mol
Exact Mass540.16
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CCC(c3ncc(C4CC(OC(F)(F)F)C4)o3)(CC1)CC2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C26H28ClF3N2O5/c27-15-1-2-19-17(11-15)18(33)12-20(35-19)22(34)32-25-6-3-24(4-7-25,5-8-25)23-31-13-21(36-23)14-9-16(10-14)37-26(28,29)30/h1-2,11,13-14,16,18,20,33H,3-10,12H2,(H,32,34)/t14?,16?,18-,20-,24?,25?/m1/s1
InChIKeySCLRJRMEZWJTCD-LYCLPITJSA-N
XLogP5.46
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254399) is (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CCC(c3ncc(C4CC(OC(F)(F)F)C4)o3)(CC1)CC2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is SCLRJRMEZWJTCD-LYCLPITJSA-N. The full InChI is InChI=1S/C26H28ClF3N2O5/c27-15-1-2-19-17(11-15)18(33)12-20(35-19)22(34)32-25-6-3-24(4-7-25,5-8-25)23-31-13-21(36-23)14-9-16(10-14)37-26(28,29)30/h1-2,11,13-14,16,18,20,33H,3-10,12H2,(H,32,34)/t14?,16?,18-,20-,24?,25?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 540.97 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).