3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide

C25H27ClF3N3O — CID 42804840

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
SMILESO=C(CC(c1ccc(Cl)c(C(F)(F)F)c1)c1c[nH]c2ccccc12)NCCN1CCCCC1
InChIInChI=1S/C25H27ClF3N3O/c26-22-9-8-17(14-21(22)25(27,28)29)19(20-16-31-23-7-3-2-6-18(20)23)15-24(33)30-10-13-32-11-4-1-5-12-32/h2-3,6-9,14,16,19,31H,1,4-5,10-13,15H2,(H,30,33)
InChIKeyJQJQESIXYCXQRI-UHFFFAOYSA-N
MW477.96 g/mol
LogP5.96
Rot. Bonds7

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide (PubChem CID 42804840) has the molecular formula C25H27ClF3N3O and a molecular weight of 477.96 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
PubChem CID42804840
Molecular FormulaC25H27ClF3N3O
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
SMILESO=C(CC(c1ccc(Cl)c(C(F)(F)F)c1)c1c[nH]c2ccccc12)NCCN1CCCCC1
InChIInChI=1S/C25H27ClF3N3O/c26-22-9-8-17(14-21(22)25(27,28)29)19(20-16-31-23-7-3-2-6-18(20)23)15-24(33)30-10-13-32-11-4-1-5-12-32/h2-3,6-9,14,16,19,31H,1,4-5,10-13,15H2,(H,30,33)
InChIKeyJQJQESIXYCXQRI-UHFFFAOYSA-N
XLogP5.96
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42778001
(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98444635
3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46131354
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42802261
(3R)-3-(4-fluorophenyl)-3-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93052060
3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 46132436
(3S)-3-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 93064292
3-(4-fluorophenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635094
(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
3-(4-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 42802173
N-butyl-3-(1H-indol-3-yl)-3-[2-(trifluoromethyl)phenyl]propanamide
CID 42803917
3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide (CID 42804840) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide is O=C(CC(c1ccc(Cl)c(C(F)(F)F)c1)c1c[nH]c2ccccc12)NCCN1CCCCC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide?
The InChIKey is JQJQESIXYCXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O/c26-22-9-8-17(14-21(22)25(27,28)29)19(20-16-31-23-7-3-2-6-18(20)23)15-24(33)30-10-13-32-11-4-1-5-12-32/h2-3,6-9,14,16,19,31H,1,4-5,10-13,15H2,(H,30,33).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide has a molecular weight of 477.96 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide is sourced from PubChem (CID 42804840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).