N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide

C30H39F2N7O3 — CID 118638801

About N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide

N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide (PubChem CID 118638801) has the molecular formula C30H39F2N7O3 and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
• PubChem CID: 118638801
• Molecular Formula: C30H39F2N7O3
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.31
• IUPAC Name: N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
• SMILES: CCN1CCC(CC(=O)Nc2ccn(CCCCn3cc(C(=O)NCc4cccc(C(C)(F)F)c4)nn3)c(=O)c2)CC1
• InChI: InChI=1S/C30H39F2N7O3/c1-3-37-14-9-22(10-15-37)18-27(40)34-25-11-16-38(28(41)19-25)12-4-5-13-39-21-26(35-36-39)29(42)33-20-23-7-6-8-24(17-23)30(2,31)32/h6-8,11,16-17,19,21-22H,3-5,9-10,12-15,18,20H2,1-2H3,(H,33,42)(H,34,40)
• InChIKey: GRVJUZVXBXBTSN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide (CID 118638801) is N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide is CCN1CCC(CC(=O)Nc2ccn(CCCCn3cc(C(=O)NCc4cccc(C(C)(F)F)c4)nn3)c(=O)c2)CC1.

What is the InChIKey of N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?

The InChIKey is GRVJUZVXBXBTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7O3/c1-3-37-14-9-22(10-15-37)18-27(40)34-25-11-16-38(28(41)19-25)12-4-5-13-39-21-26(35-36-39)29(42)33-20-23-7-6-8-24(17-23)30(2,31)32/h6-8,11,16-17,19,21-22H,3-5,9-10,12-15,18,20H2,1-2H3,(H,33,42)(H,34,40).

What are the key properties of N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?

N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118638801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).