2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide

C41H45Cl2F3N8O4 — CID 142727202

IUPAC2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2C[C@H](CC(=O)NCc3cccc(Cl)c3)C[C@H](CC(=O)NCc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C41H45Cl2F3N8O4/c1-26(55)52-11-13-53(14-12-52)33-9-10-35(36(20-33)58-2)50-40-49-23-34(41(44,45)46)39(51-40)54-24-29(18-37(56)47-21-27-5-3-7-31(42)16-27)15-30(25-54)19-38(57)48-22-28-6-4-8-32(43)17-28/h3-10,16-17,20,23,29-30H,11-15,18-19,21-22,24-25H2,1-2H3,(H,47,56)(H,48,57)(H,49,50,51)/t29-,30+
InChIKeyMNFGPBURPXRXRZ-RNPORBBMSA-N
MW841.76 g/mol
LogP7.08
Rot. Bonds13

About 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide

2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 142727202) has the molecular formula C41H45Cl2F3N8O4 and a molecular weight of 841.76 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID142727202
Molecular FormulaC41H45Cl2F3N8O4
Molecular Weight841.76 g/mol
Exact Mass840.29
IUPAC Name2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2C[C@H](CC(=O)NCc3cccc(Cl)c3)C[C@H](CC(=O)NCc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C41H45Cl2F3N8O4/c1-26(55)52-11-13-53(14-12-52)33-9-10-35(36(20-33)58-2)50-40-49-23-34(41(44,45)46)39(51-40)54-24-29(18-37(56)47-21-27-5-3-7-31(42)16-27)15-30(25-54)19-38(57)48-22-28-6-4-8-32(43)17-28/h3-10,16-17,20,23,29-30H,11-15,18-19,21-22,24-25H2,1-2H3,(H,47,56)(H,48,57)(H,49,50,51)/t29-,30+
InChIKeyMNFGPBURPXRXRZ-RNPORBBMSA-N
XLogP7.08
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.76
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide (CID 142727202) is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2C[C@H](CC(=O)NCc3cccc(Cl)c3)C[C@H](CC(=O)NCc3cccc(Cl)c3)C2)n1.
What is the InChIKey of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is MNFGPBURPXRXRZ-RNPORBBMSA-N. The full InChI is InChI=1S/C41H45Cl2F3N8O4/c1-26(55)52-11-13-53(14-12-52)33-9-10-35(36(20-33)58-2)50-40-49-23-34(41(44,45)46)39(51-40)54-24-29(18-37(56)47-21-27-5-3-7-31(42)16-27)15-30(25-54)19-38(57)48-22-28-6-4-8-32(43)17-28/h3-10,16-17,20,23,29-30H,11-15,18-19,21-22,24-25H2,1-2H3,(H,47,56)(H,48,57)(H,49,50,51)/t29-,30+.
What are the key properties of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 841.76 g/mol, XLogP of 7.08, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 142727202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).