(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

C28H27F3N2O2 — CID 98670351

IUPAC(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOCCNC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H27F3N2O2/c1-35-16-15-32-27(34)17-24(21-11-13-22(14-12-21)28(29,30)31)25-19-33(18-20-7-3-2-4-8-20)26-10-6-5-9-23(25)26/h2-14,19,24H,15-18H2,1H3,(H,32,34)/t24-/m0/s1
InChIKeyAPGUDYUOEVCRHD-DEOSSOPVSA-N
MW480.53 g/mol
LogP5.99
Rot. Bonds9

About (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 98670351) has the molecular formula C28H27F3N2O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID98670351
Molecular FormulaC28H27F3N2O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOCCNC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H27F3N2O2/c1-35-16-15-32-27(34)17-24(21-11-13-22(14-12-21)28(29,30)31)25-19-33(18-20-7-3-2-4-8-20)26-10-6-5-9-23(25)26/h2-14,19,24H,15-18H2,1H3,(H,32,34)/t24-/m0/s1
InChIKeyAPGUDYUOEVCRHD-DEOSSOPVSA-N
XLogP5.99
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-N-(2-methoxyethyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 90488594
3-(1-benzylindol-3-yl)-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90488642
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83287622
(3S)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926938
(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926939
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 98444613
3-(1-benzylindol-3-yl)-N-(2-pyridin-2-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90488623
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83287624
3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 83284079
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443722
(3R)-N-(2-methoxyethyl)-3-(4-methoxy-3-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 98443934

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 98670351) is (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is COCCNC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is APGUDYUOEVCRHD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27F3N2O2/c1-35-16-15-32-27(34)17-24(21-11-13-22(14-12-21)28(29,30)31)25-19-33(18-20-7-3-2-4-8-20)26-10-6-5-9-23(25)26/h2-14,19,24H,15-18H2,1H3,(H,32,34)/t24-/m0/s1.
What are the key properties of (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 480.53 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 98670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).