(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide

C22H26ClF4N7O2 — CID 162616959

About (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide

(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide (PubChem CID 162616959) has the molecular formula C22H26ClF4N7O2 and a molecular weight of 531.94 g/mol. Its IUPAC name is (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide
• PubChem CID: 162616959
• Molecular Formula: C22H26ClF4N7O2
• Molecular Weight: 531.94 g/mol
• Exact Mass: 531.18
• IUPAC Name: (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide
• SMILES: C=C(Cl)/C=C(\C=C\NC1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@@H]2C(N)=O)C1=O)C(F)(F)F
• InChI: InChI=1S/C22H26ClF4N7O2/c1-12(23)9-13(22(25,26)27)4-6-30-15-3-2-7-34(21(15)36)16-10-33(8-5-14(16)19(29)35)20-17(24)18(28)31-11-32-20/h4,6,9,11,14-16,30H,1-3,5,7-8,10H2,(H2,29,35)(H2,28,31,32)/b6-4+,13-9+/t14-,15?,16-/m0/s1
• InChIKey: WKZKASLLHHCZDR-WJIQRAKRSA-N
• XLogP: 2.21
• TPSA: 130.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.94
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide (CID 162616959) is (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide.

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

The canonical SMILES for (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide is C=C(Cl)/C=C(\C=C\NC1CCCN([C@H]2CN(c3ncnc(N)c3F)CC[C@@H]2C(N)=O)C1=O)C(F)(F)F.

What is the InChIKey of (3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide?

The InChIKey is WKZKASLLHHCZDR-WJIQRAKRSA-N. The full InChI is InChI=1S/C22H26ClF4N7O2/c1-12(23)9-13(22(25,26)27)4-6-30-15-3-2-7-34(21(15)36)16-10-33(8-5-14(16)19(29)35)20-17(24)18(28)31-11-32-20/h4,6,9,11,14-16,30H,1-3,5,7-8,10H2,(H2,29,35)(H2,28,31,32)/b6-4+,13-9+/t14-,15?,16-/m0/s1.

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

(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide has a molecular weight of 531.94 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 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-[3-[[(1E,3E)-5-chloro-3-(trifluoromethyl)hexa-1,3,5-trienyl]amino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162616959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).