[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

C33H37F4N7O5S — CID 165413270

IUPAC[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESC[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(COC(=O)NCCOCCOCCN)nc1
InChIInChI=1S/C33H37F4N7O5S/c1-22(41-30(45)27-4-2-3-5-28(27)33(35,36)37)29-42-43-31(50-21-23-6-9-25(34)10-7-23)44(29)19-24-8-11-26(40-18-24)20-49-32(46)39-13-15-48-17-16-47-14-12-38/h2-11,18,22H,12-17,19-21,38H2,1H3,(H,39,46)(H,41,45)/t22-/m0/s1
InChIKeyKTCSNEQFNVPYHJ-QFIPXVFZSA-N
MW719.76 g/mol
LogP4.88
Rot. Bonds18

About [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate

[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (PubChem CID 165413270) has the molecular formula C33H37F4N7O5S and a molecular weight of 719.76 g/mol. Its IUPAC name is [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
PubChem CID165413270
Molecular FormulaC33H37F4N7O5S
Molecular Weight719.76 g/mol
Exact Mass719.25
IUPAC Name[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
SMILESC[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(COC(=O)NCCOCCOCCN)nc1
InChIInChI=1S/C33H37F4N7O5S/c1-22(41-30(45)27-4-2-3-5-28(27)33(35,36)37)29-42-43-31(50-21-23-6-9-25(34)10-7-23)44(29)19-24-8-11-26(40-18-24)20-49-32(46)39-13-15-48-17-16-47-14-12-38/h2-11,18,22H,12-17,19-21,38H2,1H3,(H,39,46)(H,41,45)/t22-/m0/s1
InChIKeyKTCSNEQFNVPYHJ-QFIPXVFZSA-N
XLogP4.88
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.76
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate (CID 165413270) is [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(COC(=O)NCCOCCOCCN)nc1.
What is the InChIKey of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
The InChIKey is KTCSNEQFNVPYHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H37F4N7O5S/c1-22(41-30(45)27-4-2-3-5-28(27)33(35,36)37)29-42-43-31(50-21-23-6-9-25(34)10-7-23)44(29)19-24-8-11-26(40-18-24)20-49-32(46)39-13-15-48-17-16-47-14-12-38/h2-11,18,22H,12-17,19-21,38H2,1H3,(H,39,46)(H,41,45)/t22-/m0/s1.
What are the key properties of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate?
[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate has a molecular weight of 719.76 g/mol, XLogP of 4.88, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 165413270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).