3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

C45H53F3N8O5 — CID 56966216

IUPAC3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCOCCN(C)C(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C45H53F3N8O5/c1-52(19-20-54-21-23-56(24-22-54)44(60)53(2)25-26-61-3)43(59)35-11-8-10-33(28-35)42(58)51-39-14-13-37(55-17-5-4-6-18-55)30-38(39)40-29-34(15-16-49-40)41(57)50-31-32-9-7-12-36(27-32)45(46,47)48/h7-16,27-30H,4-6,17-26,31H2,1-3H3,(H,50,57)(H,51,58)
InChIKeyGRNPFVGCZZCEAG-UHFFFAOYSA-N
MW842.96 g/mol
LogP6.33
Rot. Bonds14

About 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 56966216) has the molecular formula C45H53F3N8O5 and a molecular weight of 842.96 g/mol. Its IUPAC name is 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID56966216
Molecular FormulaC45H53F3N8O5
Molecular Weight842.96 g/mol
Exact Mass842.41
IUPAC Name3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCOCCN(C)C(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C45H53F3N8O5/c1-52(19-20-54-21-23-56(24-22-54)44(60)53(2)25-26-61-3)43(59)35-11-8-10-33(28-35)42(58)51-39-14-13-37(55-17-5-4-6-18-55)30-38(39)40-29-34(15-16-49-40)41(57)50-31-32-9-7-12-36(27-32)45(46,47)48/h7-16,27-30H,4-6,17-26,31H2,1-3H3,(H,50,57)(H,51,58)
InChIKeyGRNPFVGCZZCEAG-UHFFFAOYSA-N
XLogP6.33
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.96
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 56966216) is 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is COCCN(C)C(=O)N1CCN(CCN(C)C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.
What is the InChIKey of 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is GRNPFVGCZZCEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F3N8O5/c1-52(19-20-54-21-23-56(24-22-54)44(60)53(2)25-26-61-3)43(59)35-11-8-10-33(28-35)42(58)51-39-14-13-37(55-17-5-4-6-18-55)30-38(39)40-29-34(15-16-49-40)41(57)50-31-32-9-7-12-36(27-32)45(46,47)48/h7-16,27-30H,4-6,17-26,31H2,1-3H3,(H,50,57)(H,51,58).
What are the key properties of 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 842.96 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[4-[2-methoxyethyl(methyl)carbamoyl]piperazin-1-yl]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 56966216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).