2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one

C24H25ClF5N5O — CID 174004280

About 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one

2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one (PubChem CID 174004280) has the molecular formula C24H25ClF5N5O and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one
• PubChem CID: 174004280
• Molecular Formula: C24H25ClF5N5O
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one
• SMILES: C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)[C@H]1CNc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H25ClF5N5O/c1-14-9-23(26,27)13-35(19(14)12-34-20-8-5-16(10-33-20)24(28,29)30)22(36)21(31)18(11-32-2)15-3-6-17(25)7-4-15/h3-8,10-11,14,19H,9,12-13,31H2,1-2H3,(H,33,34)/b21-18?,32-11+/t14?,19-/m1/s1
• InChIKey: IJEXHOQQYHBXGM-FOTLGXRZSA-N
• XLogP: 5.11
• TPSA: 83.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one (CID 174004280) is 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one.

What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)[C@H]1CNc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1.

What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

The InChIKey is IJEXHOQQYHBXGM-FOTLGXRZSA-N. The full InChI is InChI=1S/C24H25ClF5N5O/c1-14-9-23(26,27)13-35(19(14)12-34-20-8-5-16(10-33-20)24(28,29)30)22(36)21(31)18(11-32-2)15-3-6-17(25)7-4-15/h3-8,10-11,14,19H,9,12-13,31H2,1-2H3,(H,33,34)/b21-18?,32-11+/t14?,19-/m1/s1.

What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one has a molecular weight of 529.94 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(4-chlorophenyl)-1-[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one is sourced from PubChem (CID 174004280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).