(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

C22H23ClF3N3O — CID 2112817

IUPAC(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H23ClF3N3O/c1-13(2)20(29-19-8-7-15(11-17(19)23)22(24,25)26)21(30)27-10-9-14-12-28-18-6-4-3-5-16(14)18/h3-8,11-13,20,28-29H,9-10H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyDQQFOQOGTLIFGU-HXUWFJFHSA-N
MW437.89 g/mol
LogP5.64
Rot. Bonds7

About (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide (PubChem CID 2112817) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
PubChem CID2112817
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H23ClF3N3O/c1-13(2)20(29-19-8-7-15(11-17(19)23)22(24,25)26)21(30)27-10-9-14-12-28-18-6-4-3-5-16(14)18/h3-8,11-13,20,28-29H,9-10H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyDQQFOQOGTLIFGU-HXUWFJFHSA-N
XLogP5.64
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112816
(2R)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[4-(trifluoromethyl)anilino]butanamide
CID 11628784
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4833414
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 4884826
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55944718
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112993932
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 25470788
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide (CID 2112817) is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
The InChIKey is DQQFOQOGTLIFGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-13(2)20(29-19-8-7-15(11-17(19)23)22(24,25)26)21(30)27-10-9-14-12-28-18-6-4-3-5-16(14)18/h3-8,11-13,20,28-29H,9-10H2,1-2H3,(H,27,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide?
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide has a molecular weight of 437.89 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 2112817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).