1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one

C22H28Cl2FN5O — CID 163435168

IUPAC1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESCC1CC(N2CCC[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)=C(Cl)C(N)=N1
InChIInChI=1S/C22H28Cl2FN5O/c1-13-8-19(20(24)21(26)27-13)29-6-2-4-17(12-29)30-7-3-5-18(22(30)31)28-16-10-14(23)9-15(25)11-16/h9-11,13,17-18,28H,2-8,12H2,1H3,(H2,26,27)/t13?,17-,18?/m1/s1
InChIKeyATWHUJMGVLGWRE-LKGZKJKYSA-N
MW468.40 g/mol
LogP3.95
Rot. Bonds4

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

1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 163435168) has the molecular formula C22H28Cl2FN5O and a molecular weight of 468.40 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
PubChem CID163435168
Molecular FormulaC22H28Cl2FN5O
Molecular Weight468.40 g/mol
Exact Mass467.17
IUPAC Name1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESCC1CC(N2CCC[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)=C(Cl)C(N)=N1
InChIInChI=1S/C22H28Cl2FN5O/c1-13-8-19(20(24)21(26)27-13)29-6-2-4-17(12-29)30-7-3-5-18(22(30)31)28-16-10-14(23)9-15(25)11-16/h9-11,13,17-18,28H,2-8,12H2,1H3,(H2,26,27)/t13?,17-,18?/m1/s1
InChIKeyATWHUJMGVLGWRE-LKGZKJKYSA-N
XLogP3.95
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (CID 163435168) is 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is CC1CC(N2CCC[C@@H](N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)=C(Cl)C(N)=N1.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The InChIKey is ATWHUJMGVLGWRE-LKGZKJKYSA-N. The full InChI is InChI=1S/C22H28Cl2FN5O/c1-13-8-19(20(24)21(26)27-13)29-6-2-4-17(12-29)30-7-3-5-18(22(30)31)28-16-10-14(23)9-15(25)11-16/h9-11,13,17-18,28H,2-8,12H2,1H3,(H2,26,27)/t13?,17-,18?/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one has a molecular weight of 468.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(6-amino-5-chloro-2-methyl-2,3-dihydropyridin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 163435168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).