1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine

C25H35F3N2O6 — CID 101177181

IUPAC1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC(N3CCN(Cc4ccccc4)CC3)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C25H35F3N2O6/c1-23(2)31-15-17(34-23)18-19(20-21(32-18)36-24(3,4)35-20)33-22(25(26,27)28)30-12-10-29(11-13-30)14-16-8-6-5-7-9-16/h5-9,17-22H,10-15H2,1-4H3/t17-,18+,19-,20+,21+,22?/m0/s1
InChIKeyOBAZDXAGCGECKD-XWTLBKNESA-N
MW516.56 g/mol
LogP3.11
Rot. Bonds6

About 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine

1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine (PubChem CID 101177181) has the molecular formula C25H35F3N2O6 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine.

Molecular Properties

Compound Name1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine
PubChem CID101177181
Molecular FormulaC25H35F3N2O6
Molecular Weight516.56 g/mol
Exact Mass516.24
IUPAC Name1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC(N3CCN(Cc4ccccc4)CC3)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C25H35F3N2O6/c1-23(2)31-15-17(34-23)18-19(20-21(32-18)36-24(3,4)35-20)33-22(25(26,27)28)30-12-10-29(11-13-30)14-16-8-6-5-7-9-16/h5-9,17-22H,10-15H2,1-4H3/t17-,18+,19-,20+,21+,22?/m0/s1
InChIKeyOBAZDXAGCGECKD-XWTLBKNESA-N
XLogP3.11
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine with MolForge

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Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-(2-(bis(phenylmethyl)amino)ethyl)-
CID 3051365
1-[1-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine
CID 11071345
1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine
CID 69107895
[6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium
CID 122592482
1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine
CID 11562978
1-[2-[[(3aS,4S,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine
CID 24877278

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine?
The IUPAC name of 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine (CID 101177181) is 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine.
What is the SMILES notation for 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine?
The canonical SMILES for 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine is CC1(C)O[C@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC(N3CCN(Cc4ccccc4)CC3)C(F)(F)F)[C@H]2O1.
What is the InChIKey of 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine?
The InChIKey is OBAZDXAGCGECKD-XWTLBKNESA-N. The full InChI is InChI=1S/C25H35F3N2O6/c1-23(2)31-15-17(34-23)18-19(20-21(32-18)36-24(3,4)35-20)33-22(25(26,27)28)30-12-10-29(11-13-30)14-16-8-6-5-7-9-16/h5-9,17-22H,10-15H2,1-4H3/t17-,18+,19-,20+,21+,22?/m0/s1.
What are the key properties of 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine?
1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine has a molecular weight of 516.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2,2,2-trifluoroethyl]-4-benzylpiperazine is sourced from PubChem (CID 101177181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).