tert-butyl 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]benzoate

C30H40F3N5O5 — CID 171557912

IUPACtert-butyl 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]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1
InChIInChI=1S/C30H40F3N5O5/c1-28(2,3)43-27(39)20-8-6-19(7-9-20)16-37-10-12-38(13-11-37)17-22-26-25(41-29(4,5)42-26)21(18-40-22)35-24-15-34-14-23(36-24)30(31,32)33/h6-9,14-15,21-22,25-26H,10-13,16-18H2,1-5H3,(H,35,36)/t21-,22+,25+,26-/m0/s1
InChIKeyPNEXVPCPDBAKLW-VNRZQXBUSA-N
MW607.67 g/mol
LogP3.97
Rot. Bonds7

About tert-butyl 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]benzoate

tert-butyl 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]benzoate (PubChem CID 171557912) has the molecular formula C30H40F3N5O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is tert-butyl 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]benzoate.

Molecular Properties

Compound Nametert-butyl 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]benzoate
PubChem CID171557912
Molecular FormulaC30H40F3N5O5
Molecular Weight607.67 g/mol
Exact Mass607.30
IUPAC Nametert-butyl 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]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1
InChIInChI=1S/C30H40F3N5O5/c1-28(2,3)43-27(39)20-8-6-19(7-9-20)16-37-10-12-38(13-11-37)17-22-26-25(41-29(4,5)42-26)21(18-40-22)35-24-15-34-14-23(36-24)30(31,32)33/h6-9,14-15,21-22,25-26H,10-13,16-18H2,1-5H3,(H,35,36)/t21-,22+,25+,26-/m0/s1
InChIKeyPNEXVPCPDBAKLW-VNRZQXBUSA-N
XLogP3.97
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 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]benzoate with MolForge

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Related Compounds

methyl 3,5-difluoro-4-[7-fluoro-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 156827636
methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 156827782
methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 162374976
Ethyl 3,5-difluoro-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
CID 166714436
tert-butyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 166769568
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
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-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556611
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
tert-butyl 6-[[(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]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171556738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]benzoate?
The IUPAC name of tert-butyl 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]benzoate (CID 171557912) is tert-butyl 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]benzoate.
What is the SMILES notation for tert-butyl 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]benzoate?
The canonical SMILES for tert-butyl 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]benzoate is CC(C)(C)OC(=O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1.
What is the InChIKey of tert-butyl 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]benzoate?
The InChIKey is PNEXVPCPDBAKLW-VNRZQXBUSA-N. The full InChI is InChI=1S/C30H40F3N5O5/c1-28(2,3)43-27(39)20-8-6-19(7-9-20)16-37-10-12-38(13-11-37)17-22-26-25(41-29(4,5)42-26)21(18-40-22)35-24-15-34-14-23(36-24)30(31,32)33/h6-9,14-15,21-22,25-26H,10-13,16-18H2,1-5H3,(H,35,36)/t21-,22+,25+,26-/m0/s1.
What are the key properties of tert-butyl 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]benzoate?
tert-butyl 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]benzoate has a molecular weight of 607.67 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]benzoate is sourced from PubChem (CID 171557912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).