4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide

C31H36F2N4O2 — CID 137376792

IUPAC4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(-c3cccc(CN4CCOCC4)c3)c(F)cc2N2CCN(C)CC2)cc(C)c1F
InChIInChI=1S/C31H36F2N4O2/c1-21-15-25(16-22(2)30(21)33)31(38)34-28-18-26(27(32)19-29(28)37-9-7-35(3)8-10-37)24-6-4-5-23(17-24)20-36-11-13-39-14-12-36/h4-6,15-19H,7-14,20H2,1-3H3,(H,34,38)
InChIKeyPXTYRLCEWAUNKF-UHFFFAOYSA-N
MW534.65 g/mol
LogP5.08
Rot. Bonds6

About 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide

4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide (PubChem CID 137376792) has the molecular formula C31H36F2N4O2 and a molecular weight of 534.65 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide
PubChem CID137376792
Molecular FormulaC31H36F2N4O2
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)Nc2cc(-c3cccc(CN4CCOCC4)c3)c(F)cc2N2CCN(C)CC2)cc(C)c1F
InChIInChI=1S/C31H36F2N4O2/c1-21-15-25(16-22(2)30(21)33)31(38)34-28-18-26(27(32)19-29(28)37-9-7-35(3)8-10-37)24-6-4-5-23(17-24)20-36-11-13-39-14-12-36/h4-6,15-19H,7-14,20H2,1-3H3,(H,34,38)
InChIKeyPXTYRLCEWAUNKF-UHFFFAOYSA-N
XLogP5.08
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide with MolForge

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Related Compounds

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 137376332
N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138558089
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607844
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 161351820
N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 137377325
4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide
CID 22636122
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421
methyl 4-methyl-3-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 30396966
N-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 46769268
3-amino-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 119890407
4-(1-formamidocyclopropyl)benzoic acid;3-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 170764253

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide?
The IUPAC name of 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide (CID 137376792) is 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide is Cc1cc(C(=O)Nc2cc(-c3cccc(CN4CCOCC4)c3)c(F)cc2N2CCN(C)CC2)cc(C)c1F.
What is the InChIKey of 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide?
The InChIKey is PXTYRLCEWAUNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O2/c1-21-15-25(16-22(2)30(21)33)31(38)34-28-18-26(27(32)19-29(28)37-9-7-35(3)8-10-37)24-6-4-5-23(17-24)20-36-11-13-39-14-12-36/h4-6,15-19H,7-14,20H2,1-3H3,(H,34,38).
What are the key properties of 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide?
4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide has a molecular weight of 534.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 137376792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).