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

C26H33F3N6O3S — CID 67129848

IUPACN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2cc(F)c(F)cc2F)n1
InChIInChI=1S/C26H33F3N6O3S/c1-3-35(4-2)13-8-14-39(37,38)34-23(12-11-18-9-6-5-7-10-18)25-31-24(32-33-25)17-30-26(36)19-15-21(28)22(29)16-20(19)27/h5-7,9-10,15-16,23,34H,3-4,8,11-14,17H2,1-2H3,(H,30,36)(H,31,32,33)/t23-/m1/s1
InChIKeyVIHOIHUUBZLEKD-HSZRJFAPSA-N
MW566.65 g/mol
LogP3.48
Rot. Bonds15

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

N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide (PubChem CID 67129848) has the molecular formula C26H33F3N6O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide
PubChem CID67129848
Molecular FormulaC26H33F3N6O3S
Molecular Weight566.65 g/mol
Exact Mass566.23
IUPAC NameN-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2cc(F)c(F)cc2F)n1
InChIInChI=1S/C26H33F3N6O3S/c1-3-35(4-2)13-8-14-39(37,38)34-23(12-11-18-9-6-5-7-10-18)25-31-24(32-33-25)17-30-26(36)19-15-21(28)22(29)16-20(19)27/h5-7,9-10,15-16,23,34H,3-4,8,11-14,17H2,1-2H3,(H,30,36)(H,31,32,33)/t23-/m1/s1
InChIKeyVIHOIHUUBZLEKD-HSZRJFAPSA-N
XLogP3.48
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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]-2,4,5-trifluorobenzamide?
The IUPAC name of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide (CID 67129848) is N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide.
What is the SMILES notation for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide?
The canonical SMILES for N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(CNC(=O)c2cc(F)c(F)cc2F)n1.
What is the InChIKey of N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide?
The InChIKey is VIHOIHUUBZLEKD-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33F3N6O3S/c1-3-35(4-2)13-8-14-39(37,38)34-23(12-11-18-9-6-5-7-10-18)25-31-24(32-33-25)17-30-26(36)19-15-21(28)22(29)16-20(19)27/h5-7,9-10,15-16,23,34H,3-4,8,11-14,17H2,1-2H3,(H,30,36)(H,31,32,33)/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]-2,4,5-trifluorobenzamide?
N-[[3-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1H-1,2,4-triazol-5-yl]methyl]-2,4,5-trifluorobenzamide has a molecular weight of 566.65 g/mol, XLogP of 3.48, 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]-2,4,5-trifluorobenzamide is sourced from PubChem (CID 67129848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).