1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

C44H50F3N9O5 — CID 162681654

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CC3(CCN(CC4CCN(c5ccc(NC(=O)C6CCN(c7ccc(C#N)c(C(F)(F)F)c7)CC6)nc5)CC4)CC3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C44H50F3N9O5/c1-61-37-6-3-31(22-36(37)56-19-12-39(57)51-42(56)60)41(59)55-27-43(28-55)13-20-52(21-14-43)26-29-8-15-54(16-9-29)34-5-7-38(49-25-34)50-40(58)30-10-17-53(18-11-30)33-4-2-32(24-48)35(23-33)44(45,46)47/h2-7,22-23,25,29-30H,8-21,26-28H2,1H3,(H,49,50,58)(H,51,57,60)
InChIKeyUVIPIAZDCXPFKN-UHFFFAOYSA-N
MW841.94 g/mol
LogP5.74
Rot. Bonds9

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 162681654) has the molecular formula C44H50F3N9O5 and a molecular weight of 841.94 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID162681654
Molecular FormulaC44H50F3N9O5
Molecular Weight841.94 g/mol
Exact Mass841.39
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CC3(CCN(CC4CCN(c5ccc(NC(=O)C6CCN(c7ccc(C#N)c(C(F)(F)F)c7)CC6)nc5)CC4)CC3)C2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C44H50F3N9O5/c1-61-37-6-3-31(22-36(37)56-19-12-39(57)51-42(56)60)41(59)55-27-43(28-55)13-20-52(21-14-43)26-29-8-15-54(16-9-29)34-5-7-38(49-25-34)50-40(58)30-10-17-53(18-11-30)33-4-2-32(24-48)35(23-33)44(45,46)47/h2-7,22-23,25,29-30H,8-21,26-28H2,1H3,(H,49,50,58)(H,51,57,60)
InChIKeyUVIPIAZDCXPFKN-UHFFFAOYSA-N
XLogP5.74
TPSA154.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.94
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (CID 162681654) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is COc1ccc(C(=O)N2CC3(CCN(CC4CCN(c5ccc(NC(=O)C6CCN(c7ccc(C#N)c(C(F)(F)F)c7)CC6)nc5)CC4)CC3)C2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is UVIPIAZDCXPFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F3N9O5/c1-61-37-6-3-31(22-36(37)56-19-12-39(57)51-42(56)60)41(59)55-27-43(28-55)13-20-52(21-14-43)26-29-8-15-54(16-9-29)34-5-7-38(49-25-34)50-40(58)30-10-17-53(18-11-30)33-4-2-32(24-48)35(23-33)44(45,46)47/h2-7,22-23,25,29-30H,8-21,26-28H2,1H3,(H,49,50,58)(H,51,57,60).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 841.94 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).