(3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one

C21H22ClF5N6O — CID 88536762

About (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one

(3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 88536762) has the molecular formula C21H22ClF5N6O and a molecular weight of 504.89 g/mol. Its IUPAC name is (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
• PubChem CID: 88536762
• Molecular Formula: C21H22ClF5N6O
• Molecular Weight: 504.89 g/mol
• Exact Mass: 504.15
• IUPAC Name: (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
• SMILES: Nc1ncnc(N2CCC(C(F)(F)F)C(N3CCC[C@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
• InChI: InChI=1S/C21H22ClF5N6O/c22-11-6-12(23)8-13(7-11)31-15-2-1-4-33(20(15)34)16-9-32(5-3-14(16)21(25,26)27)19-17(24)18(28)29-10-30-19/h6-8,10,14-16,31H,1-5,9H2,(H2,28,29,30)/t14?,15-,16?/m0/s1
• InChIKey: NMJRDWZAEBJYLS-PCKAHOCUSA-N
• XLogP: 3.85
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.89
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?

The IUPAC name of (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (CID 88536762) is (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

What is the SMILES notation for (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?

The canonical SMILES for (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is Nc1ncnc(N2CCC(C(F)(F)F)C(N3CCC[C@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F.

What is the InChIKey of (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?

The InChIKey is NMJRDWZAEBJYLS-PCKAHOCUSA-N. The full InChI is InChI=1S/C21H22ClF5N6O/c22-11-6-12(23)8-13(7-11)31-15-2-1-4-33(20(15)34)16-9-32(5-3-14(16)21(25,26)27)19-17(24)18(28)29-10-30-19/h6-8,10,14-16,31H,1-5,9H2,(H2,28,29,30)/t14?,15-,16?/m0/s1.

What are the key properties of (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?

(3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one has a molecular weight of 504.89 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 88536762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).