3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

C40H43F3N6O5 — CID 66588117

IUPAC3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccccc3OC(F)(F)F)ccn2)c1
InChIInChI=1S/C40H43F3N6O5/c1-47(18-19-48-20-22-53-23-21-48)39(52)30-10-7-9-28(24-30)38(51)46-34-13-12-32(49-16-5-2-6-17-49)26-33(34)35-25-29(14-15-44-35)37(50)45-27-31-8-3-4-11-36(31)54-40(41,42)43/h3-4,7-15,24-26H,2,5-6,16-23,27H2,1H3,(H,45,50)(H,46,51)
InChIKeyRFFBWGZJOIHJCD-UHFFFAOYSA-N
MW744.82 g/mol
LogP6.22
Rot. Bonds12

About 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 66588117) has the molecular formula C40H43F3N6O5 and a molecular weight of 744.82 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID66588117
Molecular FormulaC40H43F3N6O5
Molecular Weight744.82 g/mol
Exact Mass744.32
IUPAC Name3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccccc3OC(F)(F)F)ccn2)c1
InChIInChI=1S/C40H43F3N6O5/c1-47(18-19-48-20-22-53-23-21-48)39(52)30-10-7-9-28(24-30)38(51)46-34-13-12-32(49-16-5-2-6-17-49)26-33(34)35-25-29(14-15-44-35)37(50)45-27-31-8-3-4-11-36(31)54-40(41,42)43/h3-4,7-15,24-26H,2,5-6,16-23,27H2,1H3,(H,45,50)(H,46,51)
InChIKeyRFFBWGZJOIHJCD-UHFFFAOYSA-N
XLogP6.22
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 66588117) is 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccccc3OC(F)(F)F)ccn2)c1.
What is the InChIKey of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is RFFBWGZJOIHJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N6O5/c1-47(18-19-48-20-22-53-23-21-48)39(52)30-10-7-9-28(24-30)38(51)46-34-13-12-32(49-16-5-2-6-17-49)26-33(34)35-25-29(14-15-44-35)37(50)45-27-31-8-3-4-11-36(31)54-40(41,42)43/h3-4,7-15,24-26H,2,5-6,16-23,27H2,1H3,(H,45,50)(H,46,51).
What are the key properties of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 744.82 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).