2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C58H54Cl2F8N4O8 — CID 160657913

IUPAC2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESNC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(C(F)F)C1)(c1ccccc1)O2.NC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(C(F)F)C1)(c1ccccc1)O2
InChIInChI=1S/2C29H27ClF4N2O4/c2*30-25-20(31)12-22-19(23(25)24-18(28(35)38)6-7-21(26(24)32)39-9-8-37)13-29(40-22,16-4-2-1-3-5-16)14-36-17-10-15(11-17)27(33)34/h2*1-7,12,15,17,27,36-37H,8-11,13-14H2,(H2,35,38)/t2*15?,17?,29-/m11/s1
InChIKeyRLHGASZFUMYKPQ-XWNBAWHVSA-N
MW1157.98 g/mol
LogP10.44
Rot. Bonds20

About 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 160657913) has the molecular formula C58H54Cl2F8N4O8 and a molecular weight of 1157.98 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
PubChem CID160657913
Molecular FormulaC58H54Cl2F8N4O8
Molecular Weight1157.98 g/mol
Exact Mass1156.32
IUPAC Name2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESNC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(C(F)F)C1)(c1ccccc1)O2.NC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(C(F)F)C1)(c1ccccc1)O2
InChIInChI=1S/2C29H27ClF4N2O4/c2*30-25-20(31)12-22-19(23(25)24-18(28(35)38)6-7-21(26(24)32)39-9-8-37)13-29(40-22,16-4-2-1-3-5-16)14-36-17-10-15(11-17)27(33)34/h2*1-7,12,15,17,27,36-37H,8-11,13-14H2,(H2,35,38)/t2*15?,17?,29-/m11/s1
InChIKeyRLHGASZFUMYKPQ-XWNBAWHVSA-N
XLogP10.44
TPSA187.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.98
LogP ≤ 510.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 157340416
2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855839
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-[(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-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855703
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
methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156855513
4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 156856398
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzaldehyde
CID 166755814
methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856370
[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749067

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 160657913) is 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is NC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(C(F)F)C1)(c1ccccc1)O2.NC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(C(F)F)C1)(c1ccccc1)O2.
What is the InChIKey of 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The InChIKey is RLHGASZFUMYKPQ-XWNBAWHVSA-N. The full InChI is InChI=1S/2C29H27ClF4N2O4/c2*30-25-20(31)12-22-19(23(25)24-18(28(35)38)6-7-21(26(24)32)39-9-8-37)13-29(40-22,16-4-2-1-3-5-16)14-36-17-10-15(11-17)27(33)34/h2*1-7,12,15,17,27,36-37H,8-11,13-14H2,(H2,35,38)/t2*15?,17?,29-/m11/s1.
What are the key properties of 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1157.98 g/mol, XLogP of 10.44, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 160657913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).