1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C21H19F3N6O3 — CID 162802424

IUPAC1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(-c2ccccn2)nn1
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)12-4-3-5-13(8-12)26-20(31)27-16-10-32-19-17(11-33-18(16)19)30-9-15(28-29-30)14-6-1-2-7-25-14/h1-9,16-19H,10-11H2,(H2,26,27,31)/t16-,17+,18-,19+/m0/s1
InChIKeyJCAHALAHYCRKQV-ZSYWTGECSA-N
MW460.42 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162802424) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162802424
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(-c2ccccn2)nn1
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)12-4-3-5-13(8-12)26-20(31)27-16-10-32-19-17(11-33-18(16)19)30-9-15(28-29-30)14-6-1-2-7-25-14/h1-9,16-19H,10-11H2,(H2,26,27,31)/t16-,17+,18-,19+/m0/s1
InChIKeyJCAHALAHYCRKQV-ZSYWTGECSA-N
XLogP2.89
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73138802
1-[6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73135082
(3R,3aR,6S,6aS)-N-benzyl-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 162792174
(3S,3aR,6S,6aR)-N-(pyridin-2-ylmethyl)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 40533386
1-[(3R,3aR,6S,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162818996
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
1-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73148446
N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide
CID 11886725
1-[(3S,3aR,6S,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11939952
N-[6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
CID 73134960
[3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73133063
methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-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,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162802424) is 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-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,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-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,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-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]2n1cc(-c2ccccn2)nn1.
What is the InChIKey of 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JCAHALAHYCRKQV-ZSYWTGECSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c22-21(23,24)12-4-3-5-13(8-12)26-20(31)27-16-10-32-19-17(11-33-18(16)19)30-9-15(28-29-30)14-6-1-2-7-25-14/h1-9,16-19H,10-11H2,(H2,26,27,31)/t16-,17+,18-,19+/m0/s1.
What are the key properties of 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-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 460.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6R,6aR)-6-(4-pyridin-2-yltriazol-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 162802424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).