4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide

C32H35FN4O2 — CID 68886618

IUPAC4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
SMILESCc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2CC(C)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C32H35FN4O2/c1-21-13-23(3)30(36-16-21)18-37(17-27-7-6-26(32(34)39)15-28(27)20-38)19-31-25(5-4-12-35-31)14-22(2)24-8-10-29(33)11-9-24/h4-13,15-16,22,38H,14,17-20H2,1-3H3,(H2,34,39)
InChIKeyOQPOEAXNFOQLOB-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.37
Rot. Bonds11

About 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide

4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide (PubChem CID 68886618) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide.

Molecular Properties

Compound Name4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
PubChem CID68886618
Molecular FormulaC32H35FN4O2
Molecular Weight526.66 g/mol
Exact Mass526.27
IUPAC Name4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
SMILESCc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2CC(C)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C32H35FN4O2/c1-21-13-23(3)30(36-16-21)18-37(17-27-7-6-26(32(34)39)15-28(27)20-38)19-31-25(5-4-12-35-31)14-22(2)24-8-10-29(33)11-9-24/h4-13,15-16,22,38H,14,17-20H2,1-3H3,(H2,34,39)
InChIKeyOQPOEAXNFOQLOB-UHFFFAOYSA-N
XLogP5.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
The IUPAC name of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide (CID 68886618) is 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide.
What is the SMILES notation for 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
The canonical SMILES for 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide is Cc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2CC(C)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
The InChIKey is OQPOEAXNFOQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-21-13-23(3)30(36-16-21)18-37(17-27-7-6-26(32(34)39)15-28(27)20-38)19-31-25(5-4-12-35-31)14-22(2)24-8-10-29(33)11-9-24/h4-13,15-16,22,38H,14,17-20H2,1-3H3,(H2,34,39).
What are the key properties of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 68886618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).