N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide

C25H26ClF3N2O5 — CID 129207173

IUPACN-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC3OC3c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C25H26ClF3N2O5/c1-23(2)35-20-18(11-30-22-19(34-22)16-5-3-4-6-17(16)26)33-13-24(20,36-23)12-31-21(32)14-7-9-15(10-8-14)25(27,28)29/h3-10,18-20,22,30H,11-13H2,1-2H3,(H,31,32)/t18-,19?,20-,22?,24+/m1/s1
InChIKeyQTQNDIOWWOBSQV-SENYWLSFSA-N
MW526.94 g/mol
LogP4.06
Rot. Bonds7

About N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 129207173) has the molecular formula C25H26ClF3N2O5 and a molecular weight of 526.94 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID129207173
Molecular FormulaC25H26ClF3N2O5
Molecular Weight526.94 g/mol
Exact Mass526.15
IUPAC NameN-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC3OC3c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C25H26ClF3N2O5/c1-23(2)35-20-18(11-30-22-19(34-22)16-5-3-4-6-17(16)26)33-13-24(20,36-23)12-31-21(32)14-7-9-15(10-8-14)25(27,28)29/h3-10,18-20,22,30H,11-13H2,1-2H3,(H,31,32)/t18-,19?,20-,22?,24+/m1/s1
InChIKeyQTQNDIOWWOBSQV-SENYWLSFSA-N
XLogP4.06
TPSA81.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.94
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide (CID 129207173) is N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide is CC1(C)O[C@@H]2[C@@H](CNC3OC3c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is QTQNDIOWWOBSQV-SENYWLSFSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5/c1-23(2)35-20-18(11-30-22-19(34-22)16-5-3-4-6-17(16)26)33-13-24(20,36-23)12-31-21(32)14-7-9-15(10-8-14)25(27,28)29/h3-10,18-20,22,30H,11-13H2,1-2H3,(H,31,32)/t18-,19?,20-,22?,24+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 526.94 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129207173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).