(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide

C27H23F3N2O3 — CID 93122572

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCn1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C27H23F3N2O3/c1-32-15-22(20-7-2-3-8-23(20)32)21(18-5-4-6-19(12-18)27(28,29)30)13-26(33)31-14-17-9-10-24-25(11-17)35-16-34-24/h2-12,15,21H,13-14,16H2,1H3,(H,31,33)/t21-/m0/s1
InChIKeyCYICYIVGAUDNSA-NRFANRHFSA-N
MW480.49 g/mol
LogP5.76
Rot. Bonds6

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 93122572) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID93122572
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCn1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C27H23F3N2O3/c1-32-15-22(20-7-2-3-8-23(20)32)21(18-5-4-6-19(12-18)27(28,29)30)13-26(33)31-14-17-9-10-24-25(11-17)35-16-34-24/h2-12,15,21H,13-14,16H2,1H3,(H,31,33)/t21-/m0/s1
InChIKeyCYICYIVGAUDNSA-NRFANRHFSA-N
XLogP5.76
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 93122604
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 3336438
(3R)-3-(1-methylindol-3-yl)-N-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122545
(3R)-N-hexyl-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122569
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
CID 93119937
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate
CID 166357587
3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
CID 93119964
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93122362
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83287622
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethylindol-3-yl)sulfanylacetamide
CID 5070966

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide (CID 93122572) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide is Cn1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CYICYIVGAUDNSA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-32-15-22(20-7-2-3-8-23(20)32)21(18-5-4-6-19(12-18)27(28,29)30)13-26(33)31-14-17-9-10-24-25(11-17)35-16-34-24/h2-12,15,21H,13-14,16H2,1H3,(H,31,33)/t21-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 480.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 93122572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).