1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate

C40H48F6N8O8 — CID 160528350

IUPAC1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1.CC(C)(C)OC(=O)N1CCN[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H27F3N4O5.C16H21F3N4O3/c1-23(2,3)36-21(33)30-12-13-31(22(34)35-15-16-8-5-4-6-9-16)17(14-30)20(32)29-19-11-7-10-18(28-19)24(25,26)27;1-15(2,3)26-14(25)23-8-7-20-10(9-23)13(24)22-12-6-4-5-11(21-12)16(17,18)19/h4-11,17H,12-15H2,1-3H3,(H,28,29,32);4-6,10,20H,7-9H2,1-3H3,(H,21,22,24)/t17-;10-/m00/s1
InChIKeyQVEXNEIWTCSBER-AKTVYDGUSA-N
MW882.86 g/mol
LogP6.54
Rot. Bonds6

About 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate

1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 160528350) has the molecular formula C40H48F6N8O8 and a molecular weight of 882.86 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
PubChem CID160528350
Molecular FormulaC40H48F6N8O8
Molecular Weight882.86 g/mol
Exact Mass882.35
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1.CC(C)(C)OC(=O)N1CCN[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H27F3N4O5.C16H21F3N4O3/c1-23(2,3)36-21(33)30-12-13-31(22(34)35-15-16-8-5-4-6-9-16)17(14-30)20(32)29-19-11-7-10-18(28-19)24(25,26)27;1-15(2,3)26-14(25)23-8-7-20-10(9-23)13(24)22-12-6-4-5-11(21-12)16(17,18)19/h4-11,17H,12-15H2,1-3H3,(H,28,29,32);4-6,10,20H,7-9H2,1-3H3,(H,21,22,24)/t17-;10-/m00/s1
InChIKeyQVEXNEIWTCSBER-AKTVYDGUSA-N
XLogP6.54
TPSA184.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.86
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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[2-(2,4-difluorophenyl)-6-(2,6-difluoro-N-[(E)-piperazin-1-ylmethylidenecarbamoyl]anilino)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
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benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
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CID 67246837
[2-(2,4-difluorophenyl)-6-[2,6-difluoro-N-(piperazin-1-ylmethylidenecarbamoyl)anilino]-3-pyridinyl]methyl N-(piperazin-1-ylmethylidene)carbamate
CID 68320561
Tert-butyl 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
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2-Benzyloxycarbonylamino-3-{2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-piperidin-1-yl]-pyrimidin-4-ylamino}-propionic acid bis (trifluoroacetate)
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3-[[6-[4-[6-(Ethylamino)pyridin-2-yl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 87422444

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate (CID 160528350) is 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1.CC(C)(C)OC(=O)N1CCN[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is QVEXNEIWTCSBER-AKTVYDGUSA-N. The full InChI is InChI=1S/C24H27F3N4O5.C16H21F3N4O3/c1-23(2,3)36-21(33)30-12-13-31(22(34)35-15-16-8-5-4-6-9-16)17(14-30)20(32)29-19-11-7-10-18(28-19)24(25,26)27;1-15(2,3)26-14(25)23-8-7-20-10(9-23)13(24)22-12-6-4-5-11(21-12)16(17,18)19/h4-11,17H,12-15H2,1-3H3,(H,28,29,32);4-6,10,20H,7-9H2,1-3H3,(H,21,22,24)/t17-;10-/m00/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate?
1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 882.86 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 160528350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).