N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide

C23H27F3N4O3 — CID 11911941

IUPACN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N4O3/c24-23(25,26)16-8-6-15(7-9-16)22(31)27-18-12-32-21-19(13-33-20(18)21)30-11-17(28-29-30)10-14-4-2-1-3-5-14/h6-9,11,14,18-21H,1-5,10,12-13H2,(H,27,31)/t18-,19-,20+,21+/m0/s1
InChIKeyXIEUILBDWVYDRR-UWHLTILDSA-N
MW464.49 g/mol
LogP3.56
Rot. Bonds5

About N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide

N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 11911941) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID11911941
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F3N4O3/c24-23(25,26)16-8-6-15(7-9-16)22(31)27-18-12-32-21-19(13-33-20(18)21)30-11-17(28-29-30)10-14-4-2-1-3-5-14/h6-9,11,14,18-21H,1-5,10,12-13H2,(H,27,31)/t18-,19-,20+,21+/m0/s1
InChIKeyXIEUILBDWVYDRR-UWHLTILDSA-N
XLogP3.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide (CID 11911941) is N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is XIEUILBDWVYDRR-UWHLTILDSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c24-23(25,26)16-8-6-15(7-9-16)22(31)27-18-12-32-21-19(13-33-20(18)21)30-11-17(28-29-30)10-14-4-2-1-3-5-14/h6-9,11,14,18-21H,1-5,10,12-13H2,(H,27,31)/t18-,19-,20+,21+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 464.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11911941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).