2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide

C25H29N5O3 — CID 68687608

IUPAC2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C25H29N5O3/c1-17(2)25(32)26-19-10-8-9-18(15-19)23-27-24(29-28-23)21-13-6-7-14-30(21)22(31)16-33-20-11-4-3-5-12-20/h3-5,8-12,15,17,21H,6-7,13-14,16H2,1-2H3,(H,26,32)(H,27,28,29)/t21-/m1/s1
InChIKeyQRHJGUCTLPMQDZ-OAQYLSRUSA-N
MW447.54 g/mol
LogP4.20
Rot. Bonds7

About 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide

2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide (PubChem CID 68687608) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide
PubChem CID68687608
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C25H29N5O3/c1-17(2)25(32)26-19-10-8-9-18(15-19)23-27-24(29-28-23)21-13-6-7-14-30(21)22(31)16-33-20-11-4-3-5-12-20/h3-5,8-12,15,17,21H,6-7,13-14,16H2,1-2H3,(H,26,32)(H,27,28,29)/t21-/m1/s1
InChIKeyQRHJGUCTLPMQDZ-OAQYLSRUSA-N
XLogP4.20
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide (CID 68687608) is 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide is CC(C)C(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide?
The InChIKey is QRHJGUCTLPMQDZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17(2)25(32)26-19-10-8-9-18(15-19)23-27-24(29-28-23)21-13-6-7-14-30(21)22(31)16-33-20-11-4-3-5-12-20/h3-5,8-12,15,17,21H,6-7,13-14,16H2,1-2H3,(H,26,32)(H,27,28,29)/t21-/m1/s1.
What are the key properties of 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide?
2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide has a molecular weight of 447.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]propanamide is sourced from PubChem (CID 68687608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).