methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate

C26H27F3N4O3S — CID 169148472

IUPACmethyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)N1C=C(CNCCc2ccc(-c3ccccc3)s2)NN1
InChIInChI=1S/C26H27F3N4O3S/c1-35-25(34)23(15-18-7-9-21(10-8-18)36-26(27,28)29)33-17-20(31-32-33)16-30-14-13-22-11-12-24(37-22)19-5-3-2-4-6-19/h2-12,17,23,30-32H,13-16H2,1H3/t23-/m0/s1
InChIKeyOUVSAOSKHLRREU-QHCPKHFHSA-N
MW532.59 g/mol
LogP4.40
Rot. Bonds11

About methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate

methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 169148472) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID169148472
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Namemethyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)N1C=C(CNCCc2ccc(-c3ccccc3)s2)NN1
InChIInChI=1S/C26H27F3N4O3S/c1-35-25(34)23(15-18-7-9-21(10-8-18)36-26(27,28)29)33-17-20(31-32-33)16-30-14-13-22-11-12-24(37-22)19-5-3-2-4-6-19/h2-12,17,23,30-32H,13-16H2,1H3/t23-/m0/s1
InChIKeyOUVSAOSKHLRREU-QHCPKHFHSA-N
XLogP4.40
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 169148472) is methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)N1C=C(CNCCc2ccc(-c3ccccc3)s2)NN1.
What is the InChIKey of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is OUVSAOSKHLRREU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-35-25(34)23(15-18-7-9-21(10-8-18)36-26(27,28)29)33-17-20(31-32-33)16-30-14-13-22-11-12-24(37-22)19-5-3-2-4-6-19/h2-12,17,23,30-32H,13-16H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?
methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 532.59 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 169148472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).