ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide

C31H46FN3O4 — CID 176663315

IUPACethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide
SMILESCC.CCC(C)C(=O)Cc1cc(C(=O)NCCC(O)CN2CCN(c3cccc(OC)c3F)CC2)ccc1C
InChIInChI=1S/C29H40FN3O4.C2H6/c1-5-20(2)26(35)18-23-17-22(10-9-21(23)3)29(36)31-12-11-24(34)19-32-13-15-33(16-14-32)25-7-6-8-27(37-4)28(25)30;1-2/h6-10,17,20,24,34H,5,11-16,18-19H2,1-4H3,(H,31,36);1-2H3
InChIKeyXCBLDETXQUGXDI-UHFFFAOYSA-N
MW543.72 g/mol
LogP4.63
Rot. Bonds12

About ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide

ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide (PubChem CID 176663315) has the molecular formula C31H46FN3O4 and a molecular weight of 543.72 g/mol. Its IUPAC name is ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide.

Molecular Properties

Compound Nameethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide
PubChem CID176663315
Molecular FormulaC31H46FN3O4
Molecular Weight543.72 g/mol
Exact Mass543.35
IUPAC Nameethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide
SMILESCC.CCC(C)C(=O)Cc1cc(C(=O)NCCC(O)CN2CCN(c3cccc(OC)c3F)CC2)ccc1C
InChIInChI=1S/C29H40FN3O4.C2H6/c1-5-20(2)26(35)18-23-17-22(10-9-21(23)3)29(36)31-12-11-24(34)19-32-13-15-33(16-14-32)25-7-6-8-27(37-4)28(25)30;1-2/h6-10,17,20,24,34H,5,11-16,18-19H2,1-4H3,(H,31,36);1-2H3
InChIKeyXCBLDETXQUGXDI-UHFFFAOYSA-N
XLogP4.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-3-(3-methyl-2-oxobutyl)benzamide
CID 176663308
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-7-carboxamide
CID 122183783
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-methoxyquinoline-3-carboxamide
CID 122183782
4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide
CID 176663394
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide
CID 42626380
N-butan-2-yl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42850796
N-[3-hydroxy-4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide
CID 71047294
ethane;(3Z)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-imino-3-propylidenepiperidine-1-carboxamide
CID 176663363
3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide
CID 176663303
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxybutyl]-5-fluoro-1-benzofuran-2-carboxamide
CID 25141537

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide?
The IUPAC name of ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide (CID 176663315) is ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide.
What is the SMILES notation for ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide?
The canonical SMILES for ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide is CC.CCC(C)C(=O)Cc1cc(C(=O)NCCC(O)CN2CCN(c3cccc(OC)c3F)CC2)ccc1C.
What is the InChIKey of ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide?
The InChIKey is XCBLDETXQUGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O4.C2H6/c1-5-20(2)26(35)18-23-17-22(10-9-21(23)3)29(36)31-12-11-24(34)19-32-13-15-33(16-14-32)25-7-6-8-27(37-4)28(25)30;1-2/h6-10,17,20,24,34H,5,11-16,18-19H2,1-4H3,(H,31,36);1-2H3.
What are the key properties of ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide?
ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide has a molecular weight of 543.72 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[4-(2-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-4-methyl-3-(3-methyl-2-oxopentyl)benzamide is sourced from PubChem (CID 176663315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).