(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide

C28H25ClF4N2O2 — CID 98444613

IUPAC(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C28H25ClF4N2O2/c1-37-13-12-34-27(36)15-22(19-8-11-25(29)24(14-19)28(31,32)33)23-17-35(26-5-3-2-4-21(23)26)16-18-6-9-20(30)10-7-18/h2-11,14,17,22H,12-13,15-16H2,1H3,(H,34,36)/t22-/m0/s1
InChIKeyHSNREEXCYMJYLE-QFIPXVFZSA-N
MW532.97 g/mol
LogP6.79
Rot. Bonds9

About (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide

(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 98444613) has the molecular formula C28H25ClF4N2O2 and a molecular weight of 532.97 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
PubChem CID98444613
Molecular FormulaC28H25ClF4N2O2
Molecular Weight532.97 g/mol
Exact Mass532.15
IUPAC Name(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C28H25ClF4N2O2/c1-37-13-12-34-27(36)15-22(19-8-11-25(29)24(14-19)28(31,32)33)23-17-35(26-5-3-2-4-21(23)26)16-18-6-9-20(30)10-7-18/h2-11,14,17,22H,12-13,15-16H2,1H3,(H,34,36)/t22-/m0/s1
InChIKeyHSNREEXCYMJYLE-QFIPXVFZSA-N
XLogP6.79
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.97
LogP ≤ 56.79
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-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-phenylpropanamide
CID 83278658
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 98444385
3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 83284079
(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98670351
3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 5140407
(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 92961932
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83287622
(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98444635
3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 4522568
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
CID 4252671
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide
CID 98444386
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 98444374

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide (CID 98444613) is (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is HSNREEXCYMJYLE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25ClF4N2O2/c1-37-13-12-34-27(36)15-22(19-8-11-25(29)24(14-19)28(31,32)33)23-17-35(26-5-3-2-4-21(23)26)16-18-6-9-20(30)10-7-18/h2-11,14,17,22H,12-13,15-16H2,1H3,(H,34,36)/t22-/m0/s1.
What are the key properties of (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 532.97 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 98444613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).