N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide

C30H36F3N5O — CID 68969425

About N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide

N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 68969425) has the molecular formula C30H36F3N5O and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 68969425
• Molecular Formula: C30H36F3N5O
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
• SMILES: Cc1ccncc1CN(c1ccc(F)c(F)c1)C1CCN(C(C)CCNC(=O)c2c(C)cc(F)nc2C)CC1
• InChI: InChI=1S/C30H36F3N5O/c1-19-7-11-34-17-23(19)18-38(25-5-6-26(31)27(32)16-25)24-9-13-37(14-10-24)21(3)8-12-35-30(39)29-20(2)15-28(33)36-22(29)4/h5-7,11,15-17,21,24H,8-10,12-14,18H2,1-4H3,(H,35,39)
• InChIKey: HDLIECVNKCUUAA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide (CID 68969425) is N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide is Cc1ccncc1CN(c1ccc(F)c(F)c1)C1CCN(C(C)CCNC(=O)c2c(C)cc(F)nc2C)CC1.

What is the InChIKey of N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is HDLIECVNKCUUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O/c1-19-7-11-34-17-23(19)18-38(25-5-6-26(31)27(32)16-25)24-9-13-37(14-10-24)21(3)8-12-35-30(39)29-20(2)15-28(33)36-22(29)4/h5-7,11,15-17,21,24H,8-10,12-14,18H2,1-4H3,(H,35,39).

What are the key properties of N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide?

N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3,4-difluoro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 68969425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).