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

C42H47F3N6O4 — CID 56649435

IUPAC1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCC(C)(C)CC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H47F3N6O4/c1-41(2)13-16-51(17-14-41)34-10-11-36(48-39(53)30-7-5-8-32(25-30)40(54)49(3)18-19-50-20-22-55-23-21-50)35(27-34)37-26-31(12-15-46-37)38(52)47-28-29-6-4-9-33(24-29)42(43,44)45/h4-12,15,24-27H,13-14,16-23,28H2,1-3H3,(H,47,52)(H,48,53)
InChIKeyHUUFGHGLVXITDO-UHFFFAOYSA-N
MW756.87 g/mol
LogP6.98
Rot. Bonds11

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

1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 56649435) has the molecular formula C42H47F3N6O4 and a molecular weight of 756.87 g/mol. Its IUPAC name is 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
PubChem CID56649435
Molecular FormulaC42H47F3N6O4
Molecular Weight756.87 g/mol
Exact Mass756.36
IUPAC Name1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCC(C)(C)CC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H47F3N6O4/c1-41(2)13-16-51(17-14-41)34-10-11-36(48-39(53)30-7-5-8-32(25-30)40(54)49(3)18-19-50-20-22-55-23-21-50)35(27-34)37-26-31(12-15-46-37)38(52)47-28-29-6-4-9-33(24-29)42(43,44)45/h4-12,15,24-27H,13-14,16-23,28H2,1-3H3,(H,47,52)(H,48,53)
InChIKeyHUUFGHGLVXITDO-UHFFFAOYSA-N
XLogP6.98
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 56649435) is 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCC(C)(C)CC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is HUUFGHGLVXITDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N6O4/c1-41(2)13-16-51(17-14-41)34-10-11-36(48-39(53)30-7-5-8-32(25-30)40(54)49(3)18-19-50-20-22-55-23-21-50)35(27-34)37-26-31(12-15-46-37)38(52)47-28-29-6-4-9-33(24-29)42(43,44)45/h4-12,15,24-27H,13-14,16-23,28H2,1-3H3,(H,47,52)(H,48,53).
What are the key properties of 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 756.87 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 56649435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).