N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C39H37FN4O3 — CID 142776811

IUPACN-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(Oc4ccc5c(c4)CCC(c4ccccc4-c4ccc(F)cc4)O5)nc3)cc2)CC1
InChIInChI=1S/C39H37FN4O3/c1-43-20-22-44(23-21-43)26-27-6-8-29(9-7-27)39(45)42-32-15-19-38(41-25-32)46-33-16-18-36-30(24-33)12-17-37(47-36)35-5-3-2-4-34(35)28-10-13-31(40)14-11-28/h2-11,13-16,18-19,24-25,37H,12,17,20-23,26H2,1H3,(H,42,45)
InChIKeyYLJBDYUFNTUIAZ-UHFFFAOYSA-N
MW628.75 g/mol
LogP7.75
Rot. Bonds8

About N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 142776811) has the molecular formula C39H37FN4O3 and a molecular weight of 628.75 g/mol. Its IUPAC name is N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID142776811
Molecular FormulaC39H37FN4O3
Molecular Weight628.75 g/mol
Exact Mass628.28
IUPAC NameN-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(Oc4ccc5c(c4)CCC(c4ccccc4-c4ccc(F)cc4)O5)nc3)cc2)CC1
InChIInChI=1S/C39H37FN4O3/c1-43-20-22-44(23-21-43)26-27-6-8-29(9-7-27)39(45)42-32-15-19-38(41-25-32)46-33-16-18-36-30(24-33)12-17-37(47-36)35-5-3-2-4-34(35)28-10-13-31(40)14-11-28/h2-11,13-16,18-19,24-25,37H,12,17,20-23,26H2,1H3,(H,42,45)
InChIKeyYLJBDYUFNTUIAZ-UHFFFAOYSA-N
XLogP7.75
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide with MolForge

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Related Compounds

2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
4-[(4-ethoxyphenoxy)methyl]-N-pyridin-3-ylbenzamide
CID 3565187
(3S)-N-(6-pentyl-3-pyridinyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400747
5-(Methyloxy)-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 67107081
2-[(5-fluoro-2-methylphenyl)methoxy]-N-pyridin-3-ylbenzamide
CID 118911742
N-[1-(6-methoxypyridin-2-yl)ethyl]-5H-chromeno [3,4-c]pyridine-8-carboxamide
CID 121363764
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134136205
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide
CID 90456904
(3R)-2-(3-phenoxybenzoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44400713
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 44532595
4-(4-cyanophenyl)-N-[4-[4-[1-(pyridin-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]benzamide
CID 44532819
N-[4-[4-[1-(pyridin-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532820

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 142776811) is N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ccc(Oc4ccc5c(c4)CCC(c4ccccc4-c4ccc(F)cc4)O5)nc3)cc2)CC1.
What is the InChIKey of N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is YLJBDYUFNTUIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN4O3/c1-43-20-22-44(23-21-43)26-27-6-8-29(9-7-27)39(45)42-32-15-19-38(41-25-32)46-33-16-18-36-30(24-33)12-17-37(47-36)35-5-3-2-4-34(35)28-10-13-31(40)14-11-28/h2-11,13-16,18-19,24-25,37H,12,17,20-23,26H2,1H3,(H,42,45).
What are the key properties of N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 628.75 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[2-(4-fluorophenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 142776811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).