(2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C28H41ClN6O — CID 68531249

IUPAC(2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESNC1CCCN([C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)C1
InChIInChI=1S/C28H41ClN6O/c29-24-10-8-22(9-11-24)17-26(34-14-4-7-25(30)18-34)27(36)33-15-12-28(13-16-33,19-35-21-31-20-32-35)23-5-2-1-3-6-23/h8-11,20-21,23,25-26H,1-7,12-19,30H2/t25?,26-/m1/s1
InChIKeyLGGDHBGEIGFZHD-FXDYGKIASA-N
MW513.13 g/mol
LogP4.16
Rot. Bonds7

About (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

(2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 68531249) has the molecular formula C28H41ClN6O and a molecular weight of 513.13 g/mol. Its IUPAC name is (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID68531249
Molecular FormulaC28H41ClN6O
Molecular Weight513.13 g/mol
Exact Mass512.30
IUPAC Name(2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESNC1CCCN([C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)C1
InChIInChI=1S/C28H41ClN6O/c29-24-10-8-22(9-11-24)17-26(34-14-4-7-25(30)18-34)27(36)33-15-12-28(13-16-33,19-35-21-31-20-32-35)23-5-2-1-3-6-23/h8-11,20-21,23,25-26H,1-7,12-19,30H2/t25?,26-/m1/s1
InChIKeyLGGDHBGEIGFZHD-FXDYGKIASA-N
XLogP4.16
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.13
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1-aminocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 154484475
2-amino-N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 22262690
(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]propan-1-one
CID 87840468
4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide
CID 68527521
N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
CID 10228827
2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide
CID 68534058
(2R)-2-(1-amino-4-anilinocyclohexyl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 69454540
(2R)-2-[4-amino-1-(2-phenylethyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 91455251
(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(1-phenylpiperidin-4-yl)amino]propan-1-one
CID 68529134
(2R)-2-(N-(4-aminocyclohexyl)-4-fluoro-2-methylanilino)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 68528066
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23588994
(2R)-2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-4-ylacetamide
CID 10120682

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 68531249) is (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is NC1CCCN([C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)C1.
What is the InChIKey of (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is LGGDHBGEIGFZHD-FXDYGKIASA-N. The full InChI is InChI=1S/C28H41ClN6O/c29-24-10-8-22(9-11-24)17-26(34-14-4-7-25(30)18-34)27(36)33-15-12-28(13-16-33,19-35-21-31-20-32-35)23-5-2-1-3-6-23/h8-11,20-21,23,25-26H,1-7,12-19,30H2/t25?,26-/m1/s1.
What are the key properties of (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
(2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 513.13 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-aminopiperidin-1-yl)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 68531249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).