benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

C27H33F3N4O8 — CID 171557068

IUPACbenzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCC(=O)OCc1ccccc1
InChIInChI=1S/C27H33F3N4O8/c1-26(2)41-23-18(33-20-8-9-31-25(34-20)27(28,29)30)14-39-19(24(23)42-26)12-32-21(35)15-37-10-11-38-16-22(36)40-13-17-6-4-3-5-7-17/h3-9,18-19,23-24H,10-16H2,1-2H3,(H,32,35)(H,31,33,34)/t18-,19+,23+,24-/m0/s1
InChIKeyHRHMBOYACKKUED-LUZMIZLMSA-N
MW598.58 g/mol
LogP2.09
Rot. Bonds13

About benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 171557068) has the molecular formula C27H33F3N4O8 and a molecular weight of 598.58 g/mol. Its IUPAC name is benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
PubChem CID171557068
Molecular FormulaC27H33F3N4O8
Molecular Weight598.58 g/mol
Exact Mass598.23
IUPAC Namebenzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCC(=O)OCc1ccccc1
InChIInChI=1S/C27H33F3N4O8/c1-26(2)41-23-18(33-20-8-9-31-25(34-20)27(28,29)30)14-39-19(24(23)42-26)12-32-21(35)15-37-10-11-38-16-22(36)40-13-17-6-4-3-5-7-17/h3-9,18-19,23-24H,10-16H2,1-2H3,(H,32,35)(H,31,33,34)/t18-,19+,23+,24-/m0/s1
InChIKeyHRHMBOYACKKUED-LUZMIZLMSA-N
XLogP2.09
TPSA139.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166101019
benzyl 2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-oxoethoxy]acetate
CID 167221774
benzyl 2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]acetate
CID 171556981
benzyl N-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 171557080
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171557437
lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone
CID 171557505
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171557863
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171558019
benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate
CID 171558394
benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 171558429
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 171558441
benzyl 4-[(1S)-1-[[4-[(4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 90413673

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
The IUPAC name of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (CID 171557068) is benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.
What is the SMILES notation for benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
The canonical SMILES for benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
The InChIKey is HRHMBOYACKKUED-LUZMIZLMSA-N. The full InChI is InChI=1S/C27H33F3N4O8/c1-26(2)41-23-18(33-20-8-9-31-25(34-20)27(28,29)30)14-39-19(24(23)42-26)12-32-21(35)15-37-10-11-38-16-22(36)40-13-17-6-4-3-5-7-17/h3-9,18-19,23-24H,10-16H2,1-2H3,(H,32,35)(H,31,33,34)/t18-,19+,23+,24-/m0/s1.
What are the key properties of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?
benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate has a molecular weight of 598.58 g/mol, XLogP of 2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 171557068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).