1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

C22H21F3N2O3 — CID 126612942

IUPAC1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-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]2/C=C\c1ccccc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)16-7-4-8-17(11-16)26-21(28)27-18-13-30-19-15(12-29-20(18)19)10-9-14-5-2-1-3-6-14/h1-11,15,18-20H,12-13H2,(H2,26,27,28)/b10-9-/t15-,18-,19+,20+/m0/s1
InChIKeyKQZGYTUNJDSUNY-OCAZWOPRSA-N
MW418.42 g/mol
LogP4.32
Rot. Bonds4

About 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126612942) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126612942
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-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]2/C=C\c1ccccc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)16-7-4-8-17(11-16)26-21(28)27-18-13-30-19-15(12-29-20(18)19)10-9-14-5-2-1-3-6-14/h1-11,15,18-20H,12-13H2,(H2,26,27,28)/b10-9-/t15-,18-,19+,20+/m0/s1
InChIKeyKQZGYTUNJDSUNY-OCAZWOPRSA-N
XLogP4.32
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(tetrahydro-2-furanyl)ethyl]-N'-[2-(trifluoromethyl)phenyl]urea
CID 2957113
[(3S,3aR,6R,6aS)-3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883402
[(3S,3aR,6R,6aS)-3-(cyclohexylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883983
1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11883302
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883335
[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883404
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883407
1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11911837
methyl 2-[[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 26763399
1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75536770
1-[[(2R,3S,4R)-4-[(2-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75536782
1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-(4-fluorophenyl)urea
CID 86769008

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126612942) is 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-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]2/C=C\c1ccccc1.
What is the InChIKey of 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KQZGYTUNJDSUNY-OCAZWOPRSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)16-7-4-8-17(11-16)26-21(28)27-18-13-30-19-15(12-29-20(18)19)10-9-14-5-2-1-3-6-14/h1-11,15,18-20H,12-13H2,(H2,26,27,28)/b10-9-/t15-,18-,19+,20+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 418.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126612942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).