2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane

C41H63ClF2N2O2 — CID 167497059

IUPAC2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane
SMILESCC.CC.CC.CCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc(C)c2CC(CC)c2ccccc2)c1F.CNC1CCC(C)CC1
InChIInChI=1S/C27H28ClF2NO2.C8H17N.3C2H6/c1-4-13-33-22-12-11-19(27(31)32)24(26(22)30)23-20(16(3)14-21(29)25(23)28)15-17(5-2)18-9-7-6-8-10-18;1-7-3-5-8(9-2)6-4-7;3*1-2/h6-12,14,17H,4-5,13,15H2,1-3H3,(H2,31,32);7-9H,3-6H2,1-2H3;3*1-2H3
InChIKeyBUUGDJSKWMGTRW-UHFFFAOYSA-N
MW689.42 g/mol
LogP12.08
Rot. Bonds10

About 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane

2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane (PubChem CID 167497059) has the molecular formula C41H63ClF2N2O2 and a molecular weight of 689.42 g/mol. Its IUPAC name is 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane.

Molecular Properties

Compound Name2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane
PubChem CID167497059
Molecular FormulaC41H63ClF2N2O2
Molecular Weight689.42 g/mol
Exact Mass688.45
IUPAC Name2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane
SMILESCC.CC.CC.CCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc(C)c2CC(CC)c2ccccc2)c1F.CNC1CCC(C)CC1
InChIInChI=1S/C27H28ClF2NO2.C8H17N.3C2H6/c1-4-13-33-22-12-11-19(27(31)32)24(26(22)30)23-20(16(3)14-21(29)25(23)28)15-17(5-2)18-9-7-6-8-10-18;1-7-3-5-8(9-2)6-4-7;3*1-2/h6-12,14,17H,4-5,13,15H2,1-3H3,(H2,31,32);7-9H,3-6H2,1-2H3;3*1-2H3
InChIKeyBUUGDJSKWMGTRW-UHFFFAOYSA-N
XLogP12.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.42
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-(6-ethenyl-2-fluoro-3-propoxyphenyl)-4-ethyl-1-fluoro-5-phenoxybenzene;N,4-dimethylcyclohexan-1-amine;methanamine;oxan-2-ol
CID 156855863
2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide
CID 172604736
2-[(3S)-2-(azetidin-2-yl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-N-methyl-4-propoxybenzamide
CID 156856139
2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide
CID 156855391
2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172604925
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 157340416
2-[(2S)-5-chloro-6-fluoro-2-[[[4-(methanesulfonamido)cyclohexyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855508
2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855703
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
N-[1-(3,4-dipropoxyphenyl)ethyl]cyclopropanamine
CID 16777784
2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine
CID 176938832
2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-4-(1,1-difluoro-2-hydroxyethoxy)-3-fluorobenzamide;methanamine
CID 156856090

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane?
The IUPAC name of 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane (CID 167497059) is 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane.
What is the SMILES notation for 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane?
The canonical SMILES for 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane is CC.CC.CC.CCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc(C)c2CC(CC)c2ccccc2)c1F.CNC1CCC(C)CC1.
What is the InChIKey of 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane?
The InChIKey is BUUGDJSKWMGTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2NO2.C8H17N.3C2H6/c1-4-13-33-22-12-11-19(27(31)32)24(26(22)30)23-20(16(3)14-21(29)25(23)28)15-17(5-2)18-9-7-6-8-10-18;1-7-3-5-8(9-2)6-4-7;3*1-2/h6-12,14,17H,4-5,13,15H2,1-3H3,(H2,31,32);7-9H,3-6H2,1-2H3;3*1-2H3.
What are the key properties of 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane?
2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane has a molecular weight of 689.42 g/mol, XLogP of 12.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane is sourced from PubChem (CID 167497059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).