N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide

C20H15F3N2O2 — CID 90575932

IUPACN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)14-6-5-7-15(12-14)27-11-4-3-10-24-19(26)17-13-25-18-9-2-1-8-16(17)18/h1-2,5-9,12-13,25H,10-11H2,(H,24,26)
InChIKeyCXINBTFJUKHIIR-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.00
Rot. Bonds4

About N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide (PubChem CID 90575932) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
PubChem CID90575932
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)14-6-5-7-15(12-14)27-11-4-3-10-24-19(26)17-13-25-18-9-2-1-8-16(17)18/h1-2,5-9,12-13,25H,10-11H2,(H,24,26)
InChIKeyCXINBTFJUKHIIR-UHFFFAOYSA-N
XLogP4.00
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
2-phenyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]triazole-4-carboxamide
CID 90575768
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide (CID 90575932) is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide?
The InChIKey is CXINBTFJUKHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c21-20(22,23)14-6-5-7-15(12-14)27-11-4-3-10-24-19(26)17-13-25-18-9-2-1-8-16(17)18/h1-2,5-9,12-13,25H,10-11H2,(H,24,26).
What are the key properties of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide?
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide has a molecular weight of 372.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 90575932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).