(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C26H21F3N2O3 — CID 93122656

IUPAC(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(C[C@@H](c1cccc2c1OCO2)c1c[nH]c2ccccc12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)17-6-3-5-16(11-17)13-31-24(32)12-20(19-8-4-10-23-25(19)34-15-33-23)21-14-30-22-9-2-1-7-18(21)22/h1-11,14,20,30H,12-13,15H2,(H,31,32)/t20-/m0/s1
InChIKeyZJRQWMOLRBXCNQ-FQEVSTJZSA-N
MW466.46 g/mol
LogP5.75
Rot. Bonds6

About (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 93122656) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID93122656
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(C[C@@H](c1cccc2c1OCO2)c1c[nH]c2ccccc12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)17-6-3-5-16(11-17)13-31-24(32)12-20(19-8-4-10-23-25(19)34-15-33-23)21-14-30-22-9-2-1-7-18(21)22/h1-11,14,20,30H,12-13,15H2,(H,31,32)/t20-/m0/s1
InChIKeyZJRQWMOLRBXCNQ-FQEVSTJZSA-N
XLogP5.75
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 26729750
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propanamide
CID 93122632
N-benzyl-3-(5-methoxy-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83284963
3-(1H-indol-3-yl)-N-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]propanamide
CID 42803915
N-butyl-3-(1H-indol-3-yl)-3-[2-(trifluoromethyl)phenyl]propanamide
CID 42803917
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122572
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 33248256
N-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)propanamide
CID 46131344
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 42803962
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 162668810

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 93122656) is (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is O=C(C[C@@H](c1cccc2c1OCO2)c1c[nH]c2ccccc12)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is ZJRQWMOLRBXCNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)17-6-3-5-16(11-17)13-31-24(32)12-20(19-8-4-10-23-25(19)34-15-33-23)21-14-30-22-9-2-1-7-18(21)22/h1-11,14,20,30H,12-13,15H2,(H,31,32)/t20-/m0/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
(3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 466.46 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-4-yl)-3-(1H-indol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 93122656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).