[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

C25H22F3N3O5 — CID 11883998

IUPAC[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)15-7-4-8-16(11-15)29-23(32)30-19-12-34-22-20(13-35-21(19)22)36-24(33)31-18-10-3-6-14-5-1-2-9-17(14)18/h1-11,19-22H,12-13H2,(H,31,33)(H2,29,30,32)/t19-,20+,21+,22+/m0/s1
InChIKeyYCKHFVKNEFEFME-DXBBTUNJSA-N
MW501.46 g/mol
LogP4.76
Rot. Bonds4

About [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (PubChem CID 11883998) has the molecular formula C25H22F3N3O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
PubChem CID11883998
Molecular FormulaC25H22F3N3O5
Molecular Weight501.46 g/mol
Exact Mass501.15
IUPAC Name[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)15-7-4-8-16(11-15)29-23(32)30-19-12-34-22-20(13-35-21(19)22)36-24(33)31-18-10-3-6-14-5-1-2-9-17(14)18/h1-11,19-22H,12-13H2,(H,31,33)(H2,29,30,32)/t19-,20+,21+,22+/m0/s1
InChIKeyYCKHFVKNEFEFME-DXBBTUNJSA-N
XLogP4.76
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 40480271
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-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883336
[(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
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
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 11867378
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11867386
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11867402

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (CID 11883998) is [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
The InChIKey is YCKHFVKNEFEFME-DXBBTUNJSA-N. The full InChI is InChI=1S/C25H22F3N3O5/c26-25(27,28)15-7-4-8-16(11-15)29-23(32)30-19-12-34-22-20(13-35-21(19)22)36-24(33)31-18-10-3-6-14-5-1-2-9-17(14)18/h1-11,19-22H,12-13H2,(H,31,33)(H2,29,30,32)/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 501.46 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 11883998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).