2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C29H30ClFN2O4 — CID 156856079

IUPAC2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CNC2CCC(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C29H30ClFN2O4/c1-36-24-13-11-20(28(32)35)26(27(24)31)25-21-15-29(17-5-3-2-4-6-17,37-23(21)14-12-22(25)30)16-33-18-7-9-19(34)10-8-18/h2-6,11-14,18-19,33-34H,7-10,15-16H2,1H3,(H2,32,35)
InChIKeyAGNATXZDYARICH-UHFFFAOYSA-N
MW525.02 g/mol
LogP4.98
Rot. Bonds7

About 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 156856079) has the molecular formula C29H30ClFN2O4 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound Name2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
PubChem CID156856079
Molecular FormulaC29H30ClFN2O4
Molecular Weight525.02 g/mol
Exact Mass524.19
IUPAC Name2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CNC2CCC(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C29H30ClFN2O4/c1-36-24-13-11-20(28(32)35)26(27(24)31)25-21-15-29(17-5-3-2-4-6-17,37-23(21)14-12-22(25)30)16-33-18-7-9-19(34)10-8-18/h2-6,11-14,18-19,33-34H,7-10,15-16H2,1H3,(H2,32,35)
InChIKeyAGNATXZDYARICH-UHFFFAOYSA-N
XLogP4.98
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid
CID 172635291
2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
CID 156856383
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-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 162126135
2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855472
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
CID 156855666
[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166748983
[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749067
tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860378
4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
CID 156855927
4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855687

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 156856079) is 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CNC2CCC(O)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The InChIKey is AGNATXZDYARICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O4/c1-36-24-13-11-20(28(32)35)26(27(24)31)25-21-15-29(17-5-3-2-4-6-17,37-23(21)14-12-22(25)30)16-33-18-7-9-19(34)10-8-18/h2-6,11-14,18-19,33-34H,7-10,15-16H2,1H3,(H2,32,35).
What are the key properties of 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 525.02 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 156856079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).