3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide

C55H48Cl2F4N4O8 — CID 159156050

IUPAC3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide
SMILESCOc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(C(N)=O)c1.NC(=O)c1cc(O)cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c1
InChIInChI=1S/C28H25ClF2N2O4.C27H23ClF2N2O4/c1-37-20-10-16(9-18(12-20)28(32)36)11-26(35)33-15-19(30)14-24(33)25(34)13-17-5-4-7-22(27(17)31)21-6-2-3-8-23(21)29;28-22-7-2-1-5-20(22)21-6-3-4-16(26(21)30)12-24(34)23-13-18(29)14-32(23)25(35)10-15-8-17(27(31)36)11-19(33)9-15/h2-10,12,19,24H,11,13-15H2,1H3,(H2,32,36);1-9,11,18,23,33H,10,12-14H2,(H2,31,36)/t19-,24+;18-,23+/m11/s1
InChIKeyKJXCXSUWTLIDDV-OYFKUUCGSA-N
MW1039.91 g/mol
LogP8.79
Rot. Bonds15

About 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide

3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide (PubChem CID 159156050) has the molecular formula C55H48Cl2F4N4O8 and a molecular weight of 1039.91 g/mol. Its IUPAC name is 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide
PubChem CID159156050
Molecular FormulaC55H48Cl2F4N4O8
Molecular Weight1039.91 g/mol
Exact Mass1038.28
IUPAC Name3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide
SMILESCOc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(C(N)=O)c1.NC(=O)c1cc(O)cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c1
InChIInChI=1S/C28H25ClF2N2O4.C27H23ClF2N2O4/c1-37-20-10-16(9-18(12-20)28(32)36)11-26(35)33-15-19(30)14-24(33)25(34)13-17-5-4-7-22(27(17)31)21-6-2-3-8-23(21)29;28-22-7-2-1-5-20(22)21-6-3-4-16(26(21)30)12-24(34)23-13-18(29)14-32(23)25(35)10-15-8-17(27(31)36)11-19(33)9-15/h2-10,12,19,24H,11,13-15H2,1H3,(H2,32,36);1-9,11,18,23,33H,10,12-14H2,(H2,31,36)/t19-,24+;18-,23+/m11/s1
InChIKeyKJXCXSUWTLIDDV-OYFKUUCGSA-N
XLogP8.79
TPSA190.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.91
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide with MolForge

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Related Compounds

2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone
CID 157215402
N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 140887052
1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)
CID 161333773
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 159467946
(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126622589
2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-cyanoindazole-3-carboxamide;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone
CID 158606233
[3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid
CID 163543319
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indole-3-carboxamide
CID 118334297
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
2-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxypyrimidin-5-yl)-3-methyl-3,4-dihydropyrazole-5-carboxamide
CID 123726327
1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 121416136
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 123935620

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide?
The IUPAC name of 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide (CID 159156050) is 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide.
What is the SMILES notation for 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide?
The canonical SMILES for 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide is COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(C(N)=O)c1.NC(=O)c1cc(O)cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c1.
What is the InChIKey of 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide?
The InChIKey is KJXCXSUWTLIDDV-OYFKUUCGSA-N. The full InChI is InChI=1S/C28H25ClF2N2O4.C27H23ClF2N2O4/c1-37-20-10-16(9-18(12-20)28(32)36)11-26(35)33-15-19(30)14-24(33)25(34)13-17-5-4-7-22(27(17)31)21-6-2-3-8-23(21)29;28-22-7-2-1-5-20(22)21-6-3-4-16(26(21)30)12-24(34)23-13-18(29)14-32(23)25(35)10-15-8-17(27(31)36)11-19(33)9-15/h2-10,12,19,24H,11,13-15H2,1H3,(H2,32,36);1-9,11,18,23,33H,10,12-14H2,(H2,31,36)/t19-,24+;18-,23+/m11/s1.
What are the key properties of 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide?
3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide has a molecular weight of 1039.91 g/mol, XLogP of 8.79, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide is sourced from PubChem (CID 159156050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).