2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

C42H42F3N7O3 — CID 118155431

IUPAC2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5cccc(-c6cccnc6)c5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C42H42F3N7O3/c1-28-36(33-11-13-39(48-26-33)55-42(43,44)45)8-3-9-37(28)41(54)50-34-14-19-51(20-15-34)27-29-10-12-38(47-24-29)52-21-16-35(17-22-52)49-40(53)31-6-2-5-30(23-31)32-7-4-18-46-25-32/h2-13,18,23-26,34-35H,14-17,19-22,27H2,1H3,(H,49,53)(H,50,54)
InChIKeyNDTKONLPSSADFS-UHFFFAOYSA-N
MW749.84 g/mol
LogP7.21
Rot. Bonds10

About 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (PubChem CID 118155431) has the molecular formula C42H42F3N7O3 and a molecular weight of 749.84 g/mol. Its IUPAC name is 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
PubChem CID118155431
Molecular FormulaC42H42F3N7O3
Molecular Weight749.84 g/mol
Exact Mass749.33
IUPAC Name2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESCc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5cccc(-c6cccnc6)c5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C42H42F3N7O3/c1-28-36(33-11-13-39(48-26-33)55-42(43,44)45)8-3-9-37(28)41(54)50-34-14-19-51(20-15-34)27-29-10-12-38(47-24-29)52-21-16-35(17-22-52)49-40(53)31-6-2-5-30(23-31)32-7-4-18-46-25-32/h2-13,18,23-26,34-35H,14-17,19-22,27H2,1H3,(H,49,53)(H,50,54)
InChIKeyNDTKONLPSSADFS-UHFFFAOYSA-N
XLogP7.21
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.84
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The IUPAC name of 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (CID 118155431) is 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5cccc(-c6cccnc6)c5)CC4)nc3)CC2)cccc1-c1ccc(OC(F)(F)F)nc1.
What is the InChIKey of 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The InChIKey is NDTKONLPSSADFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F3N7O3/c1-28-36(33-11-13-39(48-26-33)55-42(43,44)45)8-3-9-37(28)41(54)50-34-14-19-51(20-15-34)27-29-10-12-38(47-24-29)52-21-16-35(17-22-52)49-40(53)31-6-2-5-30(23-31)32-7-4-18-46-25-32/h2-13,18,23-26,34-35H,14-17,19-22,27H2,1H3,(H,49,53)(H,50,54).
What are the key properties of 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide has a molecular weight of 749.84 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 118155431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).