1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C23H20F3N9O4 — CID 11886263

About 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11886263) has the molecular formula C23H20F3N9O4 and a molecular weight of 543.47 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 11886263
• Molecular Formula: C23H20F3N9O4
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.16
• IUPAC Name: 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C23H20F3N9O4/c24-23(25,26)13-2-1-3-14(8-13)29-21(36)30-17-9-37-20-18(10-38-19(17)20)35-22(31-32-33-35)39-16-6-4-15(5-7-16)34-12-27-11-28-34/h1-8,11-12,17-20H,9-10H2,(H2,29,30,36)/t17-,18-,19+,20+/m0/s1
• InChIKey: XZGQAKYBLRYONU-VNTMZGSJSA-N
• XLogP: 2.59
• TPSA: 143.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11886263) is 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1.

What is the InChIKey of 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is XZGQAKYBLRYONU-VNTMZGSJSA-N. The full InChI is InChI=1S/C23H20F3N9O4/c24-23(25,26)13-2-1-3-14(8-13)29-21(36)30-17-9-37-20-18(10-38-19(17)20)35-22(31-32-33-35)39-16-6-4-15(5-7-16)34-12-27-11-28-34/h1-8,11-12,17-20H,9-10H2,(H2,29,30,36)/t17-,18-,19+,20+/m0/s1.

What are the key properties of 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 543.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11886263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).