1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide

C27H28F4N6O5 — CID 87800542

IUPAC1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn(-c4ccc(C(=O)NCC(F)(F)F)cc4OCCOCCF)nn3)c2c1
InChIInChI=1S/C27H28F4N6O5/c1-40-19-3-4-21-20(13-19)18(14-33-21)6-8-32-26(39)22-15-37(36-35-22)23-5-2-17(25(38)34-16-27(29,30)31)12-24(23)42-11-10-41-9-7-28/h2-5,12-15,33H,6-11,16H2,1H3,(H,32,39)(H,34,38)
InChIKeyGZRGRCORQRRVDO-UHFFFAOYSA-N
MW592.55 g/mol
LogP3.39
Rot. Bonds14

About 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide

1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide (PubChem CID 87800542) has the molecular formula C27H28F4N6O5 and a molecular weight of 592.55 g/mol. Its IUPAC name is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide
PubChem CID87800542
Molecular FormulaC27H28F4N6O5
Molecular Weight592.55 g/mol
Exact Mass592.21
IUPAC Name1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn(-c4ccc(C(=O)NCC(F)(F)F)cc4OCCOCCF)nn3)c2c1
InChIInChI=1S/C27H28F4N6O5/c1-40-19-3-4-21-20(13-19)18(14-33-21)6-8-32-26(39)22-15-37(36-35-22)23-5-2-17(25(38)34-16-27(29,30)31)12-24(23)42-11-10-41-9-7-28/h2-5,12-15,33H,6-11,16H2,1H3,(H,32,39)(H,34,38)
InChIKeyGZRGRCORQRRVDO-UHFFFAOYSA-N
XLogP3.39
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.55
LogP ≤ 53.39
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 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide (CID 87800542) is 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide is COc1ccc2[nH]cc(CCNC(=O)c3cn(-c4ccc(C(=O)NCC(F)(F)F)cc4OCCOCCF)nn3)c2c1.
What is the InChIKey of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The InChIKey is GZRGRCORQRRVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O5/c1-40-19-3-4-21-20(13-19)18(14-33-21)6-8-32-26(39)22-15-37(36-35-22)23-5-2-17(25(38)34-16-27(29,30)31)12-24(23)42-11-10-41-9-7-28/h2-5,12-15,33H,6-11,16H2,1H3,(H,32,39)(H,34,38).
What are the key properties of 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide has a molecular weight of 592.55 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 87800542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).