N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide

C35H34FN3O5 — CID 143628444

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide
SMILESCc1ncc(CCCC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C35H34FN3O5/c1-23-31(26-6-8-27(9-7-26)35(41)38-21-25-5-10-33-34(16-25)44-22-43-33)15-24(20-37-23)3-2-4-32(40)28-17-29(36)19-30(18-28)39-11-13-42-14-12-39/h5-10,15-20H,2-4,11-14,21-22H2,1H3,(H,38,41)
InChIKeyVDTQIPBGWJBXDO-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.90
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide (PubChem CID 143628444) has the molecular formula C35H34FN3O5 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide
PubChem CID143628444
Molecular FormulaC35H34FN3O5
Molecular Weight595.67 g/mol
Exact Mass595.25
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide
SMILESCc1ncc(CCCC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C35H34FN3O5/c1-23-31(26-6-8-27(9-7-26)35(41)38-21-25-5-10-33-34(16-25)44-22-43-33)15-24(20-37-23)3-2-4-32(40)28-17-29(36)19-30(18-28)39-11-13-42-14-12-39/h5-10,15-20H,2-4,11-14,21-22H2,1H3,(H,38,41)
InChIKeyVDTQIPBGWJBXDO-UHFFFAOYSA-N
XLogP5.90
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide
CID 24937575
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
3-(1,3-benzodioxol-5-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 17489922
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-2-methylquinoline-3-carboxamide
CID 4732120
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 42674257
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 83285919
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30836100

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide (CID 143628444) is N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide is Cc1ncc(CCCC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide?
The InChIKey is VDTQIPBGWJBXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O5/c1-23-31(26-6-8-27(9-7-26)35(41)38-21-25-5-10-33-34(16-25)44-22-43-33)15-24(20-37-23)3-2-4-32(40)28-17-29(36)19-30(18-28)39-11-13-42-14-12-39/h5-10,15-20H,2-4,11-14,21-22H2,1H3,(H,38,41).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide has a molecular weight of 595.67 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[5-[4-(3-fluoro-5-morpholin-4-ylphenyl)-4-oxobutyl]-2-methyl-3-pyridinyl]benzamide is sourced from PubChem (CID 143628444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).