3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C21H18F3N5O — CID 1261969

IUPAC3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCc1cn(Cc2ccccc2)c2ccccc12)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)19-26-20(28-27-19)25-18(30)11-10-15-13-29(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-9,13H,10-12H2,(H2,25,26,27,28,30)
InChIKeySSRBMFHIEGZLHP-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.40
Rot. Bonds6

About 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 1261969) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID1261969
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCc1cn(Cc2ccccc2)c2ccccc12)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)19-26-20(28-27-19)25-18(30)11-10-15-13-29(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-9,13H,10-12H2,(H2,25,26,27,28,30)
InChIKeySSRBMFHIEGZLHP-UHFFFAOYSA-N
XLogP4.40
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 1261969) is 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is O=C(CCc1cn(Cc2ccccc2)c2ccccc12)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is SSRBMFHIEGZLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)19-26-20(28-27-19)25-18(30)11-10-15-13-29(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-9,13H,10-12H2,(H2,25,26,27,28,30).
What are the key properties of 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 413.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 1261969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).