3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

C26H32FN5O3 — CID 123398303

IUPAC3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(c4ccc(F)nc4)CC3)CC1)c(=O)n2C
InChIInChI=1S/C26H32FN5O3/c1-29-22-9-8-21(35-2)15-23(22)32(26(29)34)17-18-3-5-19(6-4-18)25(33)31-13-11-30(12-14-31)20-7-10-24(27)28-16-20/h7-10,15-16,18-19H,3-6,11-14,17H2,1-2H3
InChIKeySHMNTZKAEZTMBX-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.04
Rot. Bonds5

About 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 123398303) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID123398303
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(c4ccc(F)nc4)CC3)CC1)c(=O)n2C
InChIInChI=1S/C26H32FN5O3/c1-29-22-9-8-21(35-2)15-23(22)32(26(29)34)17-18-3-5-19(6-4-18)25(33)31-13-11-30(12-14-31)20-7-10-24(27)28-16-20/h7-10,15-16,18-19H,3-6,11-14,17H2,1-2H3
InChIKeySHMNTZKAEZTMBX-UHFFFAOYSA-N
XLogP3.04
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 123398303) is 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(c4ccc(F)nc4)CC3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is SHMNTZKAEZTMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-29-22-9-8-21(35-2)15-23(22)32(26(29)34)17-18-3-5-19(6-4-18)25(33)31-13-11-30(12-14-31)20-7-10-24(27)28-16-20/h7-10,15-16,18-19H,3-6,11-14,17H2,1-2H3.
What are the key properties of 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 481.57 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(6-fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 123398303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).