2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide

C23H28ClN7O — CID 121410317

IUPAC2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)Nc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C23H28ClN7O/c24-18-8-6-17(7-9-18)10-13-31(16-21(32)26-19-4-2-1-3-5-19)20-11-14-30(15-12-20)23-27-22(25)28-29-23/h1-9,20H,10-16H2,(H,26,32)(H3,25,27,28,29)
InChIKeyPSDGJNWPGBKXHR-UHFFFAOYSA-N
MW453.98 g/mol
LogP3.19
Rot. Bonds8

About 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide

2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide (PubChem CID 121410317) has the molecular formula C23H28ClN7O and a molecular weight of 453.98 g/mol. Its IUPAC name is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide
PubChem CID121410317
Molecular FormulaC23H28ClN7O
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)Nc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C23H28ClN7O/c24-18-8-6-17(7-9-18)10-13-31(16-21(32)26-19-4-2-1-3-5-19)20-11-14-30(15-12-20)23-27-22(25)28-29-23/h1-9,20H,10-16H2,(H,26,32)(H3,25,27,28,29)
InChIKeyPSDGJNWPGBKXHR-UHFFFAOYSA-N
XLogP3.19
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide (CID 121410317) is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)Nc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide?
The InChIKey is PSDGJNWPGBKXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O/c24-18-8-6-17(7-9-18)10-13-31(16-21(32)26-19-4-2-1-3-5-19)20-11-14-30(15-12-20)23-27-22(25)28-29-23/h1-9,20H,10-16H2,(H,26,32)(H3,25,27,28,29).
What are the key properties of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide?
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide has a molecular weight of 453.98 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-phenylacetamide is sourced from PubChem (CID 121410317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).