(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide

C24H28ClF4N7O2 — CID 72548073

About (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide

(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 72548073) has the molecular formula C24H28ClF4N7O2 and a molecular weight of 557.98 g/mol. Its IUPAC name is (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
• PubChem CID: 72548073
• Molecular Formula: C24H28ClF4N7O2
• Molecular Weight: 557.98 g/mol
• Exact Mass: 557.19
• IUPAC Name: (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C24H28ClF4N7O2/c1-34(2)22(37)16-5-7-35(21-19(26)20(30)31-12-32-21)11-18(16)36-6-3-4-17(23(36)38)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,3-7,11H2,1-2H3,(H2,30,31,32)/t16-,17+,18-/m0/s1
• InChIKey: HZORXFULALBGQC-KSZLIROESA-N
• XLogP: 3.26
• TPSA: 107.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.98
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?

The IUPAC name of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 72548073) is (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

What is the SMILES notation for (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?

The canonical SMILES for (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O.

What is the InChIKey of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?

The InChIKey is HZORXFULALBGQC-KSZLIROESA-N. The full InChI is InChI=1S/C24H28ClF4N7O2/c1-34(2)22(37)16-5-7-35(21-19(26)20(30)31-12-32-21)11-18(16)36-6-3-4-17(23(36)38)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,3-7,11H2,1-2H3,(H2,30,31,32)/t16-,17+,18-/m0/s1.

What are the key properties of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?

(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 557.98 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 72548073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).