[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C19H22F3N5O4 — CID 11886645

IUPAC[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCN(C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C19H22F3N5O4/c1-26(2)7-13-8-27(25-24-13)14-9-29-17-15(10-30-16(14)17)31-18(28)23-12-5-3-4-11(6-12)19(20,21)22/h3-6,8,14-17H,7,9-10H2,1-2H3,(H,23,28)/t14-,15+,16+,17+/m0/s1
InChIKeyIHJHWTIHVREOCX-YLFCFFPRSA-N
MW441.41 g/mol
LogP2.31
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11886645) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11886645
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCN(C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C19H22F3N5O4/c1-26(2)7-13-8-27(25-24-13)14-9-29-17-15(10-30-16(14)17)31-18(28)23-12-5-3-4-11(6-12)19(20,21)22/h3-6,8,14-17H,7,9-10H2,1-2H3,(H,23,28)/t14-,15+,16+,17+/m0/s1
InChIKeyIHJHWTIHVREOCX-YLFCFFPRSA-N
XLogP2.31
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11886645) is [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is CN(C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IHJHWTIHVREOCX-YLFCFFPRSA-N. The full InChI is InChI=1S/C19H22F3N5O4/c1-26(2)7-13-8-27(25-24-13)14-9-29-17-15(10-30-16(14)17)31-18(28)23-12-5-3-4-11(6-12)19(20,21)22/h3-6,8,14-17H,7,9-10H2,1-2H3,(H,23,28)/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 441.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11886645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).