(2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C18H21ClF3N3O2 — CID 100854144

IUPAC(2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H21ClF3N3O2/c19-11-5-6-13(12(8-11)18(20,21)22)24-16(26)9-25-14-4-2-1-3-10(14)7-15(25)17(23)27/h5-6,8,10,14-15H,1-4,7,9H2,(H2,23,27)(H,24,26)/t10-,14-,15-/m0/s1
InChIKeyYSLBWRPUMNMGPC-LKTVYLICSA-N
MW403.83 g/mol
LogP3.42
Rot. Bonds4

About (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 100854144) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID100854144
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name(2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H21ClF3N3O2/c19-11-5-6-13(12(8-11)18(20,21)22)24-16(26)9-25-14-4-2-1-3-10(14)7-15(25)17(23)27/h5-6,8,10,14-15H,1-4,7,9H2,(H2,23,27)(H,24,26)/t10-,14-,15-/m0/s1
InChIKeyYSLBWRPUMNMGPC-LKTVYLICSA-N
XLogP3.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

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CID 124788695
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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 100854144) is (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is YSLBWRPUMNMGPC-LKTVYLICSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c19-11-5-6-13(12(8-11)18(20,21)22)24-16(26)9-25-14-4-2-1-3-10(14)7-15(25)17(23)27/h5-6,8,10,14-15H,1-4,7,9H2,(H2,23,27)(H,24,26)/t10-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 403.83 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 100854144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).