3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

C28H41ClN6O2 — CID 10230144

IUPAC3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C28H41ClN6O2/c1-27(2,17-30)26(37)33-24(16-21-8-10-23(29)11-9-21)25(36)34-14-12-28(13-15-34,18-35-20-31-19-32-35)22-6-4-3-5-7-22/h8-11,19-20,22,24H,3-7,12-18,30H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeyHVOCITBTOKXRGF-XMMPIXPASA-N
MW529.13 g/mol
LogP3.83
Rot. Bonds9

About 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 10230144) has the molecular formula C28H41ClN6O2 and a molecular weight of 529.13 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
PubChem CID10230144
Molecular FormulaC28H41ClN6O2
Molecular Weight529.13 g/mol
Exact Mass528.30
IUPAC Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C28H41ClN6O2/c1-27(2,17-30)26(37)33-24(16-21-8-10-23(29)11-9-21)25(36)34-14-12-28(13-15-34,18-35-20-31-19-32-35)22-6-4-3-5-7-22/h8-11,19-20,22,24H,3-7,12-18,30H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeyHVOCITBTOKXRGF-XMMPIXPASA-N
XLogP3.83
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.13
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (CID 10230144) is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is CC(C)(CN)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is HVOCITBTOKXRGF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41ClN6O2/c1-27(2,17-30)26(37)33-24(16-21-8-10-23(29)11-9-21)25(36)34-14-12-28(13-15-34,18-35-20-31-19-32-35)22-6-4-3-5-7-22/h8-11,19-20,22,24H,3-7,12-18,30H2,1-2H3,(H,33,37)/t24-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 529.13 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10230144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).