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

C32H35FN4O2 — CID 58996930

IUPAC4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
SMILESCc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2C(C)(C)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C32H35FN4O2/c1-21-14-22(2)29(36-16-21)18-37(17-24-8-7-23(31(34)39)15-25(24)20-38)19-30-28(6-5-13-35-30)32(3,4)26-9-11-27(33)12-10-26/h5-16,38H,17-20H2,1-4H3,(H2,34,39)
InChIKeyOHLASNMMXFVRMX-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.35
Rot. Bonds10

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

4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide (PubChem CID 58996930) 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)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide.

Molecular Properties

Compound Name4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
PubChem CID58996930
Molecular FormulaC32H35FN4O2
Molecular Weight526.66 g/mol
Exact Mass526.27
IUPAC Name4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
SMILESCc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2C(C)(C)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C32H35FN4O2/c1-21-14-22(2)29(36-16-21)18-37(17-24-8-7-23(31(34)39)15-25(24)20-38)19-30-28(6-5-13-35-30)32(3,4)26-9-11-27(33)12-10-26/h5-16,38H,17-20H2,1-4H3,(H2,34,39)
InChIKeyOHLASNMMXFVRMX-UHFFFAOYSA-N
XLogP5.35
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-4-(3-(hydroxymethyl)pyridin-2-yl)benzamide
CID 44417075
N-hydroxy-4-[(E)-2-[2-[3-(hydroxymethyl)phenyl]-4-pyridinyl]ethenyl]benzamide
CID 166634276
4-(4-Fluorophenyl)-7-[1-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]quinoline-2-carboxamide
CID 89554745
4-(4-Fluorophenyl)-7-(1-hydroxy-2-pyridin-3-ylethyl)quinoline-2-carboxamide
CID 89554800
US10167279, Example 7
CID 134609699
[2-(o-Tolyl)pyridine]-[haloperidol]
CID 132472649
(3-(2''-Ethyl-3-(hydroxymethyl)-4''-methylbiphenyl-4-yl)pyrrolidin-1-yl)(5-fluoropyridin-2-yl)methanone
CID 156814396
(3-(2''-Cyclopropyl-3-(hydroxymethyl)biphenyl-4-yl)pyrrolidin-1-yl)(5-fluoropyridin-2-yl)methanone
CID 156814464
(3-(2''-Ethyl-3-(hydroxymethyl)biphenyl-4-yl)pyrrolidin-1-yl)(5-fluoropyridin-2-yl)methanone
CID 156814563
D5834H4Gsq
CID 156814747
[3-[4-[4-Fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 156814751
[3-[4-(3-Ethylpyrazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 156814835

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
The IUPAC name of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide (CID 58996930) is 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-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)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
The canonical SMILES for 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide is Cc1cnc(CN(Cc2ccc(C(N)=O)cc2CO)Cc2ncccc2C(C)(C)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
The InChIKey is OHLASNMMXFVRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-21-14-22(2)29(36-16-21)18-37(17-24-8-7-23(31(34)39)15-25(24)20-38)19-30-28(6-5-13-35-30)32(3,4)26-9-11-27(33)12-10-26/h5-16,38H,17-20H2,1-4H3,(H2,34,39).
What are the key properties of 4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide?
4-[[(3,5-dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.35, 10 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)propan-2-yl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 58996930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).