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

C21H23ClF4N6O — CID 67971771

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)cc(C(F)(F)F)c4)C3=O)C2)c1F
InChIInChI=1S/C21H23ClF4N6O/c22-13-7-12(21(24,25)26)8-14(9-13)30-16-4-2-6-32(20(16)33)15-3-1-5-31(10-15)19-17(23)18(27)28-11-29-19/h7-9,11,15-16,30H,1-6,10H2,(H2,27,28,29)/t15-,16?/m1/s1
InChIKeyIPBNJUPTOUOORL-AAFJCEBUSA-N
MW486.90 g/mol
LogP3.94
Rot. Bonds4

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one (PubChem CID 67971771) has the molecular formula C21H23ClF4N6O and a molecular weight of 486.90 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
PubChem CID67971771
Molecular FormulaC21H23ClF4N6O
Molecular Weight486.90 g/mol
Exact Mass486.16
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)cc(C(F)(F)F)c4)C3=O)C2)c1F
InChIInChI=1S/C21H23ClF4N6O/c22-13-7-12(21(24,25)26)8-14(9-13)30-16-4-2-6-32(20(16)33)15-3-1-5-31(10-15)19-17(23)18(27)28-11-29-19/h7-9,11,15-16,30H,1-6,10H2,(H2,27,28,29)/t15-,16?/m1/s1
InChIKeyIPBNJUPTOUOORL-AAFJCEBUSA-N
XLogP3.94
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 53.94
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-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one (CID 67971771) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(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-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one is Nc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)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-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The InChIKey is IPBNJUPTOUOORL-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H23ClF4N6O/c22-13-7-12(21(24,25)26)8-14(9-13)30-16-4-2-6-32(20(16)33)15-3-1-5-31(10-15)19-17(23)18(27)28-11-29-19/h7-9,11,15-16,30H,1-6,10H2,(H2,27,28,29)/t15-,16?/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one has a molecular weight of 486.90 g/mol, XLogP of 3.94, 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-chloro-5-(trifluoromethyl)anilino]piperidin-2-one is sourced from PubChem (CID 67971771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).