2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide

C27H27ClF2N2O4 — CID 156855426

IUPAC2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(=O)NC)ccc(OCCO)c3F)c2[C@@H]1C
InChIInChI=1S/C27H27ClF2N2O4/c1-15-21-20(36-27(15,14-31-2)16-7-5-4-6-8-16)13-18(29)24(28)23(21)22-17(26(34)32-3)9-10-19(25(22)30)35-12-11-33/h4-10,13,15,31,33H,11-12,14H2,1-3H3,(H,32,34)/t15-,27-/m0/s1
InChIKeyOBZICJWKDNPCHJ-QZXCRCNTSA-N
MW516.97 g/mol
LogP4.63
Rot. Bonds8

About 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide

2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide (PubChem CID 156855426) has the molecular formula C27H27ClF2N2O4 and a molecular weight of 516.97 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide
PubChem CID156855426
Molecular FormulaC27H27ClF2N2O4
Molecular Weight516.97 g/mol
Exact Mass516.16
IUPAC Name2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(=O)NC)ccc(OCCO)c3F)c2[C@@H]1C
InChIInChI=1S/C27H27ClF2N2O4/c1-15-21-20(36-27(15,14-31-2)16-7-5-4-6-8-16)13-18(29)24(28)23(21)22-17(26(34)32-3)9-10-19(25(22)30)35-12-11-33/h4-10,13,15,31,33H,11-12,14H2,1-3H3,(H,32,34)/t15-,27-/m0/s1
InChIKeyOBZICJWKDNPCHJ-QZXCRCNTSA-N
XLogP4.63
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide with MolForge

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Related Compounds

4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
CID 156855502
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855384
2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 160935238
2-[(2S)-5-chloro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 177929215
2-[(2S,3R)-2-(aminomethyl)-5-chloro-6-fluoro-3-(hydroxymethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 172467124
US12083101, Example 135
CID 156855386
US12083101, Example 87
CID 156855439
US12083101, Example 110
CID 156855457
US12083101, Example 67a
CID 156855463
US12083101, Example 27a
CID 156855475
US12083101, Example 57a
CID 156855508
US12083101, Example 58a
CID 156855550

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide?
The IUPAC name of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide (CID 156855426) is 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide.
What is the SMILES notation for 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide?
The canonical SMILES for 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide is CNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(=O)NC)ccc(OCCO)c3F)c2[C@@H]1C.
What is the InChIKey of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide?
The InChIKey is OBZICJWKDNPCHJ-QZXCRCNTSA-N. The full InChI is InChI=1S/C27H27ClF2N2O4/c1-15-21-20(36-27(15,14-31-2)16-7-5-4-6-8-16)13-18(29)24(28)23(21)22-17(26(34)32-3)9-10-19(25(22)30)35-12-11-33/h4-10,13,15,31,33H,11-12,14H2,1-3H3,(H,32,34)/t15-,27-/m0/s1.
What are the key properties of 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide?
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide has a molecular weight of 516.97 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)-N-methylbenzamide is sourced from PubChem (CID 156855426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).