(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone

C27H30F2N4O2 — CID 69174907

IUPAC(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
SMILESO=C(c1ncn([C@H]2CCCC[C@H]2O)c1-c1cc(F)cc(F)c1)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C27H30F2N4O2/c28-20-13-19(14-21(29)15-20)26-25(31-17-33(26)23-8-4-5-9-24(23)34)27(35)32-11-10-30-16-22(32)12-18-6-2-1-3-7-18/h1-3,6-7,13-15,17,22-24,30,34H,4-5,8-12,16H2/t22?,23-,24+/m0/s1
InChIKeyLYFFTUPVFQFNDE-YDUIRMPASA-N
MW480.56 g/mol
LogP3.96
Rot. Bonds5

About (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone

(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone (PubChem CID 69174907) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
PubChem CID69174907
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
SMILESO=C(c1ncn([C@H]2CCCC[C@H]2O)c1-c1cc(F)cc(F)c1)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C27H30F2N4O2/c28-20-13-19(14-21(29)15-20)26-25(31-17-33(26)23-8-4-5-9-24(23)34)27(35)32-11-10-30-16-22(32)12-18-6-2-1-3-7-18/h1-3,6-7,13-15,17,22-24,30,34H,4-5,8-12,16H2/t22?,23-,24+/m0/s1
InChIKeyLYFFTUPVFQFNDE-YDUIRMPASA-N
XLogP3.96
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone?
The IUPAC name of (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone (CID 69174907) is (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone.
What is the SMILES notation for (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone?
The canonical SMILES for (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone is O=C(c1ncn([C@H]2CCCC[C@H]2O)c1-c1cc(F)cc(F)c1)N1CCNCC1Cc1ccccc1.
What is the InChIKey of (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone?
The InChIKey is LYFFTUPVFQFNDE-YDUIRMPASA-N. The full InChI is InChI=1S/C27H30F2N4O2/c28-20-13-19(14-21(29)15-20)26-25(31-17-33(26)23-8-4-5-9-24(23)34)27(35)32-11-10-30-16-22(32)12-18-6-2-1-3-7-18/h1-3,6-7,13-15,17,22-24,30,34H,4-5,8-12,16H2/t22?,23-,24+/m0/s1.
What are the key properties of (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone?
(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone has a molecular weight of 480.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone is sourced from PubChem (CID 69174907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).