butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate

C33H39F2N5O7 — CID 86631876

About butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate

butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate (PubChem CID 86631876) has the molecular formula C33H39F2N5O7 and a molecular weight of 655.70 g/mol. Its IUPAC name is butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate
• PubChem CID: 86631876
• Molecular Formula: C33H39F2N5O7
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.28
• IUPAC Name: butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate
• SMILES: COC(=O)N[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2cc(F)cc(F)c2)c1-c1ccccc1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C29H33F2N5O3.C4H6O4/c1-39-29(38)34-24-9-5-6-10-25(24)36-18-33-26(27(36)20-7-3-2-4-8-20)28(37)35-12-11-32-17-23(35)15-19-13-21(30)16-22(31)14-19;5-3(6)1-2-4(7)8/h2-4,7-8,13-14,16,18,23-25,32H,5-6,9-12,15,17H2,1H3,(H,34,38);1-2H2,(H,5,6)(H,7,8)/t23-,24+,25+;/m1./s1
• InChIKey: FTWOSERRFYTYDP-PDIJQTGTSA-N
• XLogP: 4.26
• TPSA: 163.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate?

The IUPAC name of butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate (CID 86631876) is butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate.

What is the SMILES notation for butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate?

The canonical SMILES for butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate is COC(=O)N[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2cc(F)cc(F)c2)c1-c1ccccc1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate?

The InChIKey is FTWOSERRFYTYDP-PDIJQTGTSA-N. The full InChI is InChI=1S/C29H33F2N5O3.C4H6O4/c1-39-29(38)34-24-9-5-6-10-25(24)36-18-33-26(27(36)20-7-3-2-4-8-20)28(37)35-12-11-32-17-23(35)15-19-13-21(30)16-22(31)14-19;5-3(6)1-2-4(7)8/h2-4,7-8,13-14,16,18,23-25,32H,5-6,9-12,15,17H2,1H3,(H,34,38);1-2H2,(H,5,6)(H,7,8)/t23-,24+,25+;/m1./s1.

What are the key properties of butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate?

butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate has a molecular weight of 655.70 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;methyl N-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 86631876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).