5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one

C22H32FN3O3 — CID 150025514

IUPAC5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one
SMILESCC(C)n1c(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C22H32FN3O3/c1-16(2)26-19-4-3-18(23)13-20(19)25(21(26)27)14-17-5-9-24(10-6-17)15-22(28)7-11-29-12-8-22/h3-4,13,16-17,28H,5-12,14-15H2,1-2H3
InChIKeyDGDMUFKMCOHXKZ-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.78
Rot. Bonds5

About 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one

5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one (PubChem CID 150025514) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one
PubChem CID150025514
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one
SMILESCC(C)n1c(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C22H32FN3O3/c1-16(2)26-19-4-3-18(23)13-20(19)25(21(26)27)14-17-5-9-24(10-6-17)15-22(28)7-11-29-12-8-22/h3-4,13,16-17,28H,5-12,14-15H2,1-2H3
InChIKeyDGDMUFKMCOHXKZ-UHFFFAOYSA-N
XLogP2.78
TPSA59.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one with MolForge

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Related Compounds

6-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 11166796
5-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 59428183
N-[5-fluoro-2-(propan-2-ylamino)phenyl]-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methylcarbamoyl]formamide
CID 143009976
5-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxamide;5-chloro-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylic acid;hydrochloride
CID 158782605
6-amino-7-fluoro-3-(oxolan-3-ylmethyl)-1-propan-2-ylquinazoline-2,4-dione
CID 130220639
methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118212073
5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid
CID 124926519
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126945054
4-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]morpholine
CID 110284731
5-fluoro-1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]indole-2-carboxamide
CID 77095932
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943749
2-(4-fluoro-2-methoxyphenyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
CID 72940551

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one (CID 150025514) is 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one is CC(C)n1c(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one?
The InChIKey is DGDMUFKMCOHXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-16(2)26-19-4-3-18(23)13-20(19)25(21(26)27)14-17-5-9-24(10-6-17)15-22(28)7-11-29-12-8-22/h3-4,13,16-17,28H,5-12,14-15H2,1-2H3.
What are the key properties of 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one?
5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one has a molecular weight of 405.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 150025514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).