4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

C30H35F2N5O — CID 177354904

About 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177354904) has the molecular formula C30H35F2N5O and a molecular weight of 519.64 g/mol. Its IUPAC name is 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
• PubChem CID: 177354904
• Molecular Formula: C30H35F2N5O
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.28
• IUPAC Name: 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
• SMILES: C/C(=C\c1c(-c2cnc(N)c(C(F)F)c2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
• InChI: InChI=1S/C30H35F2N5O/c1-19(15-26-20(2)34-12-9-25(26)24-16-27(28(31)32)29(33)35-17-24)18-37-13-10-22(11-14-37)21-5-7-23(8-6-21)30(38)36(3)4/h5-9,12,15-17,22,28H,10-11,13-14,18H2,1-4H3,(H2,33,35)/b19-15+
• InChIKey: LLEOJSGIYFLKAQ-XDJHFCHBSA-N
• XLogP: 5.96
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177354904) is 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is C/C(=C\c1c(-c2cnc(N)c(C(F)F)c2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.

What is the InChIKey of 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is LLEOJSGIYFLKAQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C30H35F2N5O/c1-19(15-26-20(2)34-12-9-25(26)24-16-27(28(31)32)29(33)35-17-24)18-37-13-10-22(11-14-37)21-5-7-23(8-6-21)30(38)36(3)4/h5-9,12,15-17,22,28H,10-11,13-14,18H2,1-4H3,(H2,33,35)/b19-15+.

What are the key properties of 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 519.64 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).