1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea

C19H24F3N3O4 — CID 77105295

IUPAC1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H24F3N3O4/c20-19(21,22)15-7-6-12(8-23-15)29-14-10-28-16-13(9-27-17(14)16)25-18(26)24-11-4-2-1-3-5-11/h6-8,11,13-14,16-17H,1-5,9-10H2,(H2,24,25,26)/t13-,14-,16+,17+/m0/s1
InChIKeyQXHDEMQBLLDSEW-XJNFMUPTSA-N
MW415.41 g/mol
LogP2.65
Rot. Bonds4

About 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea

1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (PubChem CID 77105295) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
PubChem CID77105295
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Name1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H24F3N3O4/c20-19(21,22)15-7-6-12(8-23-15)29-14-10-28-16-13(9-27-17(14)16)25-18(26)24-11-4-2-1-3-5-11/h6-8,11,13-14,16-17H,1-5,9-10H2,(H2,24,25,26)/t13-,14-,16+,17+/m0/s1
InChIKeyQXHDEMQBLLDSEW-XJNFMUPTSA-N
XLogP2.65
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (CID 77105295) is 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is O=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The InChIKey is QXHDEMQBLLDSEW-XJNFMUPTSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c20-19(21,22)15-7-6-12(8-23-15)29-14-10-28-16-13(9-27-17(14)16)25-18(26)24-11-4-2-1-3-5-11/h6-8,11,13-14,16-17H,1-5,9-10H2,(H2,24,25,26)/t13-,14-,16+,17+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea has a molecular weight of 415.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aS)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 77105295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).