3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide

C21H23ClFN5O2 — CID 155989841

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide
SMILESO=C(CCc1nc2ccc(Cl)cc2[nH]1)NCC1(O)CCCN(c2ccc(F)cn2)C1
InChIInChI=1S/C21H23ClFN5O2/c22-14-2-4-16-17(10-14)27-18(26-16)5-7-20(29)25-12-21(30)8-1-9-28(13-21)19-6-3-15(23)11-24-19/h2-4,6,10-11,30H,1,5,7-9,12-13H2,(H,25,29)(H,26,27)
InChIKeyOEMDVOLOZKKHCW-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.83
Rot. Bonds6

About 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide

3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide (PubChem CID 155989841) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide
PubChem CID155989841
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide
SMILESO=C(CCc1nc2ccc(Cl)cc2[nH]1)NCC1(O)CCCN(c2ccc(F)cn2)C1
InChIInChI=1S/C21H23ClFN5O2/c22-14-2-4-16-17(10-14)27-18(26-16)5-7-20(29)25-12-21(30)8-1-9-28(13-21)19-6-3-15(23)11-24-19/h2-4,6,10-11,30H,1,5,7-9,12-13H2,(H,25,29)(H,26,27)
InChIKeyOEMDVOLOZKKHCW-UHFFFAOYSA-N
XLogP2.83
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide (CID 155989841) is 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide is O=C(CCc1nc2ccc(Cl)cc2[nH]1)NCC1(O)CCCN(c2ccc(F)cn2)C1.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide?
The InChIKey is OEMDVOLOZKKHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c22-14-2-4-16-17(10-14)27-18(26-16)5-7-20(29)25-12-21(30)8-1-9-28(13-21)19-6-3-15(23)11-24-19/h2-4,6,10-11,30H,1,5,7-9,12-13H2,(H,25,29)(H,26,27).
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide?
3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide has a molecular weight of 431.90 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 155989841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).