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

C23H24ClF3N2O6 — CID 155254756

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ncc(C3CC(OC(F)(F)F)C3)o2)OC1)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H24ClF3N2O6/c24-12-1-3-17-15(7-12)16(30)8-19(33-17)21(31)29-13-2-4-18(32-10-13)22-28-9-20(34-22)11-5-14(6-11)35-23(25,26)27/h1,3,7,9,11,13-14,16,18-19,30H,2,4-6,8,10H2,(H,29,31)/t11?,13-,14?,16-,18+,19-/m1/s1
InChIKeySRGGMUTXOKCJJL-IJPYBEDESA-N
MW516.90 g/mol
LogP4.33
Rot. Bonds5

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

(2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254756) has the molecular formula C23H24ClF3N2O6 and a molecular weight of 516.90 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254756
Molecular FormulaC23H24ClF3N2O6
Molecular Weight516.90 g/mol
Exact Mass516.13
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ncc(C3CC(OC(F)(F)F)C3)o2)OC1)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H24ClF3N2O6/c24-12-1-3-17-15(7-12)16(30)8-19(33-17)21(31)29-13-2-4-18(32-10-13)22-28-9-20(34-22)11-5-14(6-11)35-23(25,26)27/h1,3,7,9,11,13-14,16,18-19,30H,2,4-6,8,10H2,(H,29,31)/t11?,13-,14?,16-,18+,19-/m1/s1
InChIKeySRGGMUTXOKCJJL-IJPYBEDESA-N
XLogP4.33
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254756) is (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(N[C@@H]1CC[C@@H](c2ncc(C3CC(OC(F)(F)F)C3)o2)OC1)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is SRGGMUTXOKCJJL-IJPYBEDESA-N. The full InChI is InChI=1S/C23H24ClF3N2O6/c24-12-1-3-17-15(7-12)16(30)8-19(33-17)21(31)29-13-2-4-18(32-10-13)22-28-9-20(34-22)11-5-14(6-11)35-23(25,26)27/h1,3,7,9,11,13-14,16,18-19,30H,2,4-6,8,10H2,(H,29,31)/t11?,13-,14?,16-,18+,19-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 516.90 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).