N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen

C27H45N5O — CID 145087449

IUPACN-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen
SMILESCCCC(=O)N[C@@H](CCN1CC[C@@H](n2c(C)nnc2C(C)C)C[C@@H]1CCC)c1ccccc1.[H][H]
InChIInChI=1S/C27H43N5O.H2/c1-6-11-23-19-24(32-21(5)29-30-27(32)20(3)4)15-17-31(23)18-16-25(28-26(33)12-7-2)22-13-9-8-10-14-22;/h8-10,13-14,20,23-25H,6-7,11-12,15-19H2,1-5H3,(H,28,33);1H/t23-,24+,25-;/m0./s1
InChIKeyXXUHMRMNUBAFKO-XFDHIDHYSA-N
MW455.69 g/mol
LogP5.81
Rot. Bonds11

About N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen

N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen (PubChem CID 145087449) has the molecular formula C27H45N5O and a molecular weight of 455.69 g/mol. Its IUPAC name is N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen
PubChem CID145087449
Molecular FormulaC27H45N5O
Molecular Weight455.69 g/mol
Exact Mass455.36
IUPAC NameN-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen
SMILESCCCC(=O)N[C@@H](CCN1CC[C@@H](n2c(C)nnc2C(C)C)C[C@@H]1CCC)c1ccccc1.[H][H]
InChIInChI=1S/C27H43N5O.H2/c1-6-11-23-19-24(32-21(5)29-30-27(32)20(3)4)15-17-31(23)18-16-25(28-26(33)12-7-2)22-13-9-8-10-14-22;/h8-10,13-14,20,23-25H,6-7,11-12,15-19H2,1-5H3,(H,28,33);1H/t23-,24+,25-;/m0./s1
InChIKeyXXUHMRMNUBAFKO-XFDHIDHYSA-N
XLogP5.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen?
The IUPAC name of N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen (CID 145087449) is N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen.
What is the SMILES notation for N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen?
The canonical SMILES for N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen is CCCC(=O)N[C@@H](CCN1CC[C@@H](n2c(C)nnc2C(C)C)C[C@@H]1CCC)c1ccccc1.[H][H].
What is the InChIKey of N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen?
The InChIKey is XXUHMRMNUBAFKO-XFDHIDHYSA-N. The full InChI is InChI=1S/C27H43N5O.H2/c1-6-11-23-19-24(32-21(5)29-30-27(32)20(3)4)15-17-31(23)18-16-25(28-26(33)12-7-2)22-13-9-8-10-14-22;/h8-10,13-14,20,23-25H,6-7,11-12,15-19H2,1-5H3,(H,28,33);1H/t23-,24+,25-;/m0./s1.
What are the key properties of N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen?
N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen has a molecular weight of 455.69 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen is sourced from PubChem (CID 145087449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).