1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one

C22H23F7N6O — CID 87243862

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)C2)c1F
InChIInChI=1S/C22H23F7N6O/c23-17-18(30)31-11-32-19(17)34-5-1-3-15(10-34)35-6-2-4-16(20(35)36)33-14-8-12(21(24,25)26)7-13(9-14)22(27,28)29/h7-9,11,15-16,33H,1-6,10H2,(H2,30,31,32)/t15-,16?/m1/s1
InChIKeyFSWPTGGADKFXGH-AAFJCEBUSA-N
MW520.45 g/mol
LogP4.31
Rot. Bonds4

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one (PubChem CID 87243862) has the molecular formula C22H23F7N6O and a molecular weight of 520.45 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one
PubChem CID87243862
Molecular FormulaC22H23F7N6O
Molecular Weight520.45 g/mol
Exact Mass520.18
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)C2)c1F
InChIInChI=1S/C22H23F7N6O/c23-17-18(30)31-11-32-19(17)34-5-1-3-15(10-34)35-6-2-4-16(20(35)36)33-14-8-12(21(24,25)26)7-13(9-14)22(27,28)29/h7-9,11,15-16,33H,1-6,10H2,(H2,30,31,32)/t15-,16?/m1/s1
InChIKeyFSWPTGGADKFXGH-AAFJCEBUSA-N
XLogP4.31
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one (CID 87243862) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one is Nc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)C2)c1F.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one?
The InChIKey is FSWPTGGADKFXGH-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H23F7N6O/c23-17-18(30)31-11-32-19(17)34-5-1-3-15(10-34)35-6-2-4-16(20(35)36)33-14-8-12(21(24,25)26)7-13(9-14)22(27,28)29/h7-9,11,15-16,33H,1-6,10H2,(H2,30,31,32)/t15-,16?/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one has a molecular weight of 520.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3,5-bis(trifluoromethyl)anilino]piperidin-2-one is sourced from PubChem (CID 87243862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).