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

C21H22ClF5N6O — CID 88542657

IUPAC1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CC[C@H](C(F)(F)F)[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=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
InChIKeyNMJRDWZAEBJYLS-AQOJYXMDSA-N
MW504.89 g/mol
LogP3.85
Rot. Bonds4

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

1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 88542657) has the molecular formula C21H22ClF5N6O and a molecular weight of 504.89 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
PubChem CID88542657
Molecular FormulaC21H22ClF5N6O
Molecular Weight504.89 g/mol
Exact Mass504.15
IUPAC Name1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CC[C@H](C(F)(F)F)[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=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
InChIKeyNMJRDWZAEBJYLS-AQOJYXMDSA-N
XLogP3.85
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The IUPAC name of 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (CID 88542657) is 1-[(3R,4S)-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 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The canonical SMILES for 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is Nc1ncnc(N2CC[C@H](C(F)(F)F)[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The InChIKey is NMJRDWZAEBJYLS-AQOJYXMDSA-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 1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
1-[(3R,4S)-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 1-[(3R,4S)-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 88542657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).