3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide

C26H27ClFN3O2 — CID 23108852

IUPAC3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccnc(C2(O)CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27ClFN3O2/c1-18-22(3-2-4-23(18)27)25(32)30-16-20-9-12-29-24(15-20)26(33)10-13-31(14-11-26)17-19-5-7-21(28)8-6-19/h2-9,12,15,33H,10-11,13-14,16-17H2,1H3,(H,30,32)
InChIKeyIIAABHAXJPCEIW-UHFFFAOYSA-N
MW467.97 g/mol
LogP4.60
Rot. Bonds6

About 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide

3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide (PubChem CID 23108852) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
PubChem CID23108852
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccnc(C2(O)CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27ClFN3O2/c1-18-22(3-2-4-23(18)27)25(32)30-16-20-9-12-29-24(15-20)26(33)10-13-31(14-11-26)17-19-5-7-21(28)8-6-19/h2-9,12,15,33H,10-11,13-14,16-17H2,1H3,(H,30,32)
InChIKeyIIAABHAXJPCEIW-UHFFFAOYSA-N
XLogP4.60
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
The IUPAC name of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide (CID 23108852) is 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCc1ccnc(C2(O)CCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
The InChIKey is IIAABHAXJPCEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-18-22(3-2-4-23(18)27)25(32)30-16-20-9-12-29-24(15-20)26(33)10-13-31(14-11-26)17-19-5-7-21(28)8-6-19/h2-9,12,15,33H,10-11,13-14,16-17H2,1H3,(H,30,32).
What are the key properties of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide has a molecular weight of 467.97 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 23108852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).