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

C26H27ClFN3O — CID 23108748

IUPAC3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccnc(C2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27ClFN3O/c1-18-23(3-2-4-24(18)27)26(32)30-16-20-9-12-29-25(15-20)21-10-13-31(14-11-21)17-19-5-7-22(28)8-6-19/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3,(H,30,32)
InChIKeyUSOPMHQRMKHWFR-UHFFFAOYSA-N
MW451.97 g/mol
LogP5.49
Rot. Bonds6

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

3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide (PubChem CID 23108748) has the molecular formula C26H27ClFN3O and a molecular weight of 451.97 g/mol. Its IUPAC name is 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
PubChem CID23108748
Molecular FormulaC26H27ClFN3O
Molecular Weight451.97 g/mol
Exact Mass451.18
IUPAC Name3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccnc(C2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27ClFN3O/c1-18-23(3-2-4-24(18)27)26(32)30-16-20-9-12-29-25(15-20)21-10-13-31(14-11-21)17-19-5-7-22(28)8-6-19/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3,(H,30,32)
InChIKeyUSOPMHQRMKHWFR-UHFFFAOYSA-N
XLogP5.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
The IUPAC name of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide (CID 23108748) is 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCc1ccnc(C2CCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
The InChIKey is USOPMHQRMKHWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O/c1-18-23(3-2-4-24(18)27)26(32)30-16-20-9-12-29-25(15-20)21-10-13-31(14-11-21)17-19-5-7-22(28)8-6-19/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3,(H,30,32).
What are the key properties of 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide?
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide has a molecular weight of 451.97 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 23108748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).