2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

C27H23ClF4N2O3 — CID 156855703

IUPAC2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1CC(CNCC1CC1)(c1ccccc1)O2
InChIInChI=1S/C27H23ClF4N2O3/c28-23-18(29)10-20-17(21(23)22-16(25(33)35)8-9-19(24(22)30)36-26(31)32)11-27(37-20,13-34-12-14-6-7-14)15-4-2-1-3-5-15/h1-5,8-10,14,26,34H,6-7,11-13H2,(H2,33,35)
InChIKeyBTEZGYRLPJGXQB-UHFFFAOYSA-N
MW534.94 g/mol
LogP5.82
Rot. Bonds9

About 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855703) has the molecular formula C27H23ClF4N2O3 and a molecular weight of 534.94 g/mol. Its IUPAC name is 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855703
Molecular FormulaC27H23ClF4N2O3
Molecular Weight534.94 g/mol
Exact Mass534.13
IUPAC Name2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1CC(CNCC1CC1)(c1ccccc1)O2
InChIInChI=1S/C27H23ClF4N2O3/c28-23-18(29)10-20-17(21(23)22-16(25(33)35)8-9-19(24(22)30)36-26(31)32)11-27(37-20,13-34-12-14-6-7-14)15-4-2-1-3-5-15/h1-5,8-10,14,26,34H,6-7,11-13H2,(H2,33,35)
InChIKeyBTEZGYRLPJGXQB-UHFFFAOYSA-N
XLogP5.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.94
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-(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
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
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-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzaldehyde;ethane;methanol
CID 156856281
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
5-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(propan-2-ylamino)methyl]-3H-1-benzofuran-4-yl]-4-fluoro-2,3-dihydro-1H-indole-6-carboxamide
CID 176770294
4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855833
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855703) is 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is NC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1CC(CNCC1CC1)(c1ccccc1)O2.
What is the InChIKey of 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is BTEZGYRLPJGXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N2O3/c28-23-18(29)10-20-17(21(23)22-16(25(33)35)8-9-19(24(22)30)36-26(31)32)11-27(37-20,13-34-12-14-6-7-14)15-4-2-1-3-5-15/h1-5,8-10,14,26,34H,6-7,11-13H2,(H2,33,35).
What are the key properties of 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 534.94 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(cyclopropylmethylamino)methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).