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

C22H31ClN6O — CID 11177926

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1
InChIInChI=1S/C22H31ClN6O/c23-19-6-4-18(5-7-19)14-20(24)21(30)27-10-12-28(13-11-27)22(8-2-1-3-9-22)15-29-17-25-16-26-29/h4-7,16-17,20H,1-3,8-15,24H2/t20-/m1/s1
InChIKeyQBOCTYBCWCNWDK-HXUWFJFHSA-N
MW430.98 g/mol
LogP2.35
Rot. Bonds6

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one (PubChem CID 11177926) has the molecular formula C22H31ClN6O and a molecular weight of 430.98 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one
PubChem CID11177926
Molecular FormulaC22H31ClN6O
Molecular Weight430.98 g/mol
Exact Mass430.22
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1
InChIInChI=1S/C22H31ClN6O/c23-19-6-4-18(5-7-19)14-20(24)21(30)27-10-12-28(13-11-27)22(8-2-1-3-9-22)15-29-17-25-16-26-29/h4-7,16-17,20H,1-3,8-15,24H2/t20-/m1/s1
InChIKeyQBOCTYBCWCNWDK-HXUWFJFHSA-N
XLogP2.35
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one
CID 69409244
(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-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
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)-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-(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
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
(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
(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
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one (CID 11177926) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one?
The InChIKey is QBOCTYBCWCNWDK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31ClN6O/c23-19-6-4-18(5-7-19)14-20(24)21(30)27-10-12-28(13-11-27)22(8-2-1-3-9-22)15-29-17-25-16-26-29/h4-7,16-17,20H,1-3,8-15,24H2/t20-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one has a molecular weight of 430.98 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[1-(1,2,4-triazol-1-ylmethyl)cyclohexyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 11177926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).