N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide

C26H35FN6O3S — CID 67129868

IUPACN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C26H35FN6O3S/c1-3-33(4-2)17-8-18-37(35,36)32-23(16-11-20-9-6-5-7-10-20)25-29-24(30-31-25)19-28-26(34)21-12-14-22(27)15-13-21/h5-7,9-10,12-15,23,32H,3-4,8,11,16-19H2,1-2H3,(H,28,34)(H,29,30,31)/t23-/m1/s1
InChIKeyHHILEPIPVYEFLL-HSZRJFAPSA-N
MW530.67 g/mol
LogP3.20
Rot. Bonds15

About N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide

N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide (PubChem CID 67129868) has the molecular formula C26H35FN6O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide
PubChem CID67129868
Molecular FormulaC26H35FN6O3S
Molecular Weight530.67 g/mol
Exact Mass530.25
IUPAC NameN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C26H35FN6O3S/c1-3-33(4-2)17-8-18-37(35,36)32-23(16-11-20-9-6-5-7-10-20)25-29-24(30-31-25)19-28-26(34)21-12-14-22(27)15-13-21/h5-7,9-10,12-15,23,32H,3-4,8,11,16-19H2,1-2H3,(H,28,34)(H,29,30,31)/t23-/m1/s1
InChIKeyHHILEPIPVYEFLL-HSZRJFAPSA-N
XLogP3.20
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide (CID 67129868) is N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide?
The InChIKey is HHILEPIPVYEFLL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35FN6O3S/c1-3-33(4-2)17-8-18-37(35,36)32-23(16-11-20-9-6-5-7-10-20)25-29-24(30-31-25)19-28-26(34)21-12-14-22(27)15-13-21/h5-7,9-10,12-15,23,32H,3-4,8,11,16-19H2,1-2H3,(H,28,34)(H,29,30,31)/t23-/m1/s1.
What are the key properties of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide?
N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide has a molecular weight of 530.67 g/mol, XLogP of 3.20, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 67129868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).