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

C40H43F3N6O5 — CID 123992147

IUPAC5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCOc1cc(C(=O)NCCN2CCOCC2)cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H43F3N6O5/c1-53-33-22-29(38(51)45-12-15-48-16-18-54-19-17-48)21-30(23-33)39(52)47-35-9-8-32(49-13-3-2-4-14-49)25-34(35)36-24-28(10-11-44-36)37(50)46-26-27-6-5-7-31(20-27)40(41,42)43/h5-11,20-25H,2-4,12-19,26H2,1H3,(H,45,51)(H,46,50)(H,47,52)
InChIKeyXSYAPRMHTRVTRZ-UHFFFAOYSA-N
MW744.82 g/mol
LogP6.01
Rot. Bonds12

About 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 123992147) has the molecular formula C40H43F3N6O5 and a molecular weight of 744.82 g/mol. Its IUPAC name is 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID123992147
Molecular FormulaC40H43F3N6O5
Molecular Weight744.82 g/mol
Exact Mass744.32
IUPAC Name5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
SMILESCOc1cc(C(=O)NCCN2CCOCC2)cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H43F3N6O5/c1-53-33-22-29(38(51)45-12-15-48-16-18-54-19-17-48)21-30(23-33)39(52)47-35-9-8-32(49-13-3-2-4-14-49)25-34(35)36-24-28(10-11-44-36)37(50)46-26-27-6-5-7-31(20-27)40(41,42)43/h5-11,20-25H,2-4,12-19,26H2,1H3,(H,45,51)(H,46,50)(H,47,52)
InChIKeyXSYAPRMHTRVTRZ-UHFFFAOYSA-N
XLogP6.01
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
N-{4-Methyl-3-[4-(pyridin-2-ylmethoxy)-benzoylamino]-phenyl}-3-morpholin-4-yl-5-trifluoromethyl-benzamide
CID 44395141
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-4-carboxamide
CID 44406616
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-6-carboxamide
CID 44406717
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-8-carboxamide
CID 44406735
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388
N-[4-[[3-methoxy-5-(2-oxo-1H-pyrimidin-5-yl)benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 118716807
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-phenylmethoxy-2-pyridinyl)ethynyl]benzamide
CID 137651196
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
2-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
CID 162651874
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(3-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710273
6-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(3-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710467

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 123992147) is 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is COc1cc(C(=O)NCCN2CCOCC2)cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is XSYAPRMHTRVTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N6O5/c1-53-33-22-29(38(51)45-12-15-48-16-18-54-19-17-48)21-30(23-33)39(52)47-35-9-8-32(49-13-3-2-4-14-49)25-34(35)36-24-28(10-11-44-36)37(50)46-26-27-6-5-7-31(20-27)40(41,42)43/h5-11,20-25H,2-4,12-19,26H2,1H3,(H,45,51)(H,46,50)(H,47,52).
What are the key properties of 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?
5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 744.82 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123992147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).