N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide

C26H27F2N3O — CID 110228759

IUPACN-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(c1ccccn1)C1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H27F2N3O/c1-18-7-2-3-9-21(18)26(32)30-25(24-10-4-5-13-29-24)20-8-6-14-31(17-20)16-19-11-12-22(27)23(28)15-19/h2-5,7,9-13,15,20,25H,6,8,14,16-17H2,1H3,(H,30,32)
InChIKeyADGJBNCZRZMHMZ-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.05
Rot. Bonds6

About N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide

N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide (PubChem CID 110228759) has the molecular formula C26H27F2N3O and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
PubChem CID110228759
Molecular FormulaC26H27F2N3O
Molecular Weight435.52 g/mol
Exact Mass435.21
IUPAC NameN-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(c1ccccn1)C1CCCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H27F2N3O/c1-18-7-2-3-9-21(18)26(32)30-25(24-10-4-5-13-29-24)20-8-6-14-31(17-20)16-19-11-12-22(27)23(28)15-19/h2-5,7,9-13,15,20,25H,6,8,14,16-17H2,1H3,(H,30,32)
InChIKeyADGJBNCZRZMHMZ-UHFFFAOYSA-N
XLogP5.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
CID 92561820
2-methyl-N-[(S)-pyridin-2-yl-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 92561823
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
CID 110228772
N-[(R)-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 92577202
N-[[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
CID 110228754
N-[(R)-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
CID 92561790
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]benzamide
CID 110228766
N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methoxybenzamide
CID 110229241
N-[(R)-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
CID 92577278
N-[(R)-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
CID 92551929
N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide
CID 92579029
3-fluoro-N-[(S)-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]benzamide
CID 95795487

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide?
The IUPAC name of N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide (CID 110228759) is N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide.
What is the SMILES notation for N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide?
The canonical SMILES for N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(c1ccccn1)C1CCCN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide?
The InChIKey is ADGJBNCZRZMHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O/c1-18-7-2-3-9-21(18)26(32)30-25(24-10-4-5-13-29-24)20-8-6-14-31(17-20)16-19-11-12-22(27)23(28)15-19/h2-5,7,9-13,15,20,25H,6,8,14,16-17H2,1H3,(H,30,32).
What are the key properties of N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide?
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide has a molecular weight of 435.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide is sourced from PubChem (CID 110228759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).