methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen

C26H34F3N5O5 — CID 171557742

IUPACmethyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1.[H][H]
InChIInChI=1S/C26H32F3N5O5.H2/c1-25(2)38-22-18(31-21-13-30-12-20(32-21)26(27,28)29)15-37-19(23(22)39-25)14-33-8-10-34(11-9-33)17-6-4-16(5-7-17)24(35)36-3;/h4-7,12-13,18-19,22-23H,8-11,14-15H2,1-3H3,(H,31,32);1H/t18-,19+,22+,23-;/m0./s1
InChIKeyNVVXGCFBUYKGHL-GXHAWCKISA-N
MW553.58 g/mol
LogP3.05
Rot. Bonds6

About methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen

methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen (PubChem CID 171557742) has the molecular formula C26H34F3N5O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen
PubChem CID171557742
Molecular FormulaC26H34F3N5O5
Molecular Weight553.58 g/mol
Exact Mass553.25
IUPAC Namemethyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1.[H][H]
InChIInChI=1S/C26H32F3N5O5.H2/c1-25(2)38-22-18(31-21-13-30-12-20(32-21)26(27,28)29)15-37-19(23(22)39-25)14-33-8-10-34(11-9-33)17-6-4-16(5-7-17)24(35)36-3;/h4-7,12-13,18-19,22-23H,8-11,14-15H2,1-3H3,(H,31,32);1H/t18-,19+,22+,23-;/m0./s1
InChIKeyNVVXGCFBUYKGHL-GXHAWCKISA-N
XLogP3.05
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen with MolForge

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Related Compounds

Methyl 2-fluoro-4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,5,6-hexahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 68949220
(2,3,5,6-tetrafluorophenyl) 4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
CID 167221456
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 170982665
tert-butyl 4-[4-[[4-[[(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]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
CID 170982705
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698
4-[4-[[(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]methyl]piperazin-1-yl]benzoic acid
CID 171556709
methyl 4-[4-[[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methyl]phenyl]benzoate
CID 171556991
methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate
CID 171557248
4-[4-[[(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]methylcarbamoyl]phenyl]benzoic acid
CID 171557295
methyl 4-[[4-[[(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]methyl]piperazin-1-yl]methyl]-2-fluorobenzoate
CID 171557339
4-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171557366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen?
The IUPAC name of methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen (CID 171557742) is methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen.
What is the SMILES notation for methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen?
The canonical SMILES for methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen is COC(=O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1.[H][H].
What is the InChIKey of methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen?
The InChIKey is NVVXGCFBUYKGHL-GXHAWCKISA-N. The full InChI is InChI=1S/C26H32F3N5O5.H2/c1-25(2)38-22-18(31-21-13-30-12-20(32-21)26(27,28)29)15-37-19(23(22)39-25)14-33-8-10-34(11-9-33)17-6-4-16(5-7-17)24(35)36-3;/h4-7,12-13,18-19,22-23H,8-11,14-15H2,1-3H3,(H,31,32);1H/t18-,19+,22+,23-;/m0./s1.
What are the key properties of methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen?
methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen has a molecular weight of 553.58 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(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]methyl]piperazin-1-yl]benzoate;molecular hydrogen is sourced from PubChem (CID 171557742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).