[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone

C22H29ClFN7O2 — CID 155765901

IUPAC[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESNc1nc(N2CCC(N3C[C@H](C(=O)N4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C22H29ClFN7O2/c23-15-3-1-14(2-4-15)9-18-13-33-19(20(32)30-10-16(24)11-30)12-31(18)17-5-7-29(8-6-17)22-26-21(25)27-28-22/h1-4,16-19H,5-13H2,(H3,25,26,27,28)/t18-,19+/m0/s1
InChIKeyBJKIZOCGFOUSKC-RBUKOAKNSA-N
MW477.97 g/mol
LogP1.50
Rot. Bonds5

About [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone

[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 155765901) has the molecular formula C22H29ClFN7O2 and a molecular weight of 477.97 g/mol. Its IUPAC name is [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
PubChem CID155765901
Molecular FormulaC22H29ClFN7O2
Molecular Weight477.97 g/mol
Exact Mass477.21
IUPAC Name[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESNc1nc(N2CCC(N3C[C@H](C(=O)N4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C22H29ClFN7O2/c23-15-3-1-14(2-4-15)9-18-13-33-19(20(32)30-10-16(24)11-30)12-31(18)17-5-7-29(8-6-17)22-26-21(25)27-28-22/h1-4,16-19H,5-13H2,(H3,25,26,27,28)/t18-,19+/m0/s1
InChIKeyBJKIZOCGFOUSKC-RBUKOAKNSA-N
XLogP1.50
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
The IUPAC name of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone (CID 155765901) is [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone.
What is the SMILES notation for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
The canonical SMILES for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone is Nc1nc(N2CCC(N3C[C@H](C(=O)N4CC(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
The InChIKey is BJKIZOCGFOUSKC-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H29ClFN7O2/c23-15-3-1-14(2-4-15)9-18-13-33-19(20(32)30-10-16(24)11-30)12-31(18)17-5-7-29(8-6-17)22-26-21(25)27-28-22/h1-4,16-19H,5-13H2,(H3,25,26,27,28)/t18-,19+/m0/s1.
What are the key properties of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone?
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 477.97 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 155765901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).