bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine

C65H82F9N15O6 — CID 158434853

IUPACbis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CC1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/2C20H24F3N5O.C15H17F3N4.C10H17NO4/c2*1-11-8-13(27-19(29)16(24)12-2-3-12)10-28(9-11)15-5-4-14(20(21,22)23)17-18(15)26-7-6-25-17;1-9-6-10(19)8-22(7-9)12-3-2-11(15(16,17)18)13-14(12)21-5-4-20-13;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6/h2*4-7,11-13,16H,2-3,8-10,24H2,1H3,(H,27,29);2-5,9-10H,6-8,19H2,1H3;6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t2*11-,13+,16?;9-,10+;/m000./s1
InChIKeyHCCHAKBBKLOMTK-BGIQGPJQSA-N
MW1340.45 g/mol
LogP9.63
Rot. Bonds12

About bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine

bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine (PubChem CID 158434853) has the molecular formula C65H82F9N15O6 and a molecular weight of 1340.45 g/mol. Its IUPAC name is bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine.

Molecular Properties

Compound Namebis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine
PubChem CID158434853
Molecular FormulaC65H82F9N15O6
Molecular Weight1340.45 g/mol
Exact Mass1339.64
IUPAC Namebis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CC1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/2C20H24F3N5O.C15H17F3N4.C10H17NO4/c2*1-11-8-13(27-19(29)16(24)12-2-3-12)10-28(9-11)15-5-4-14(20(21,22)23)17-18(15)26-7-6-25-17;1-9-6-10(19)8-22(7-9)12-3-2-11(15(16,17)18)13-14(12)21-5-4-20-13;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6/h2*4-7,11-13,16H,2-3,8-10,24H2,1H3,(H,27,29);2-5,9-10H,6-8,19H2,1H3;6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t2*11-,13+,16?;9-,10+;/m000./s1
InChIKeyHCCHAKBBKLOMTK-BGIQGPJQSA-N
XLogP9.63
TPSA298.95 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.45
LogP ≤ 59.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine?
The IUPAC name of bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine (CID 158434853) is bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine.
What is the SMILES notation for bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine?
The canonical SMILES for bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine is CC(C)(C)OC(=O)NC(C(=O)O)C1CC1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.
What is the InChIKey of bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine?
The InChIKey is HCCHAKBBKLOMTK-BGIQGPJQSA-N. The full InChI is InChI=1S/2C20H24F3N5O.C15H17F3N4.C10H17NO4/c2*1-11-8-13(27-19(29)16(24)12-2-3-12)10-28(9-11)15-5-4-14(20(21,22)23)17-18(15)26-7-6-25-17;1-9-6-10(19)8-22(7-9)12-3-2-11(15(16,17)18)13-14(12)21-5-4-20-13;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6/h2*4-7,11-13,16H,2-3,8-10,24H2,1H3,(H,27,29);2-5,9-10H,6-8,19H2,1H3;6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t2*11-,13+,16?;9-,10+;/m000./s1.
What are the key properties of bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine?
bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine has a molecular weight of 1340.45 g/mol, XLogP of 9.63, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-2-cyclopropyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide);2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-amine is sourced from PubChem (CID 158434853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).