2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide

C27H26ClF6N3O2 — CID 46889466

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCOCCNc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H26ClF6N3O2/c1-25(2,16-11-17(26(29,30)31)13-18(12-16)27(32,33)34)24(38)37(3)22-15-36-23(35-9-10-39-4)14-20(22)19-7-5-6-8-21(19)28/h5-8,11-15H,9-10H2,1-4H3,(H,35,36)
InChIKeyKPSHRAGASWDIHK-UHFFFAOYSA-N
MW573.97 g/mol
LogP7.44
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 46889466) has the molecular formula C27H26ClF6N3O2 and a molecular weight of 573.97 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID46889466
Molecular FormulaC27H26ClF6N3O2
Molecular Weight573.97 g/mol
Exact Mass573.16
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCOCCNc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H26ClF6N3O2/c1-25(2,16-11-17(26(29,30)31)13-18(12-16)27(32,33)34)24(38)37(3)22-15-36-23(35-9-10-39-4)14-20(22)19-7-5-6-8-21(19)28/h5-8,11-15H,9-10H2,1-4H3,(H,35,36)
InChIKeyKPSHRAGASWDIHK-UHFFFAOYSA-N
XLogP7.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.97
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide (CID 46889466) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide is COCCNc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is KPSHRAGASWDIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF6N3O2/c1-25(2,16-11-17(26(29,30)31)13-18(12-16)27(32,33)34)24(38)37(3)22-15-36-23(35-9-10-39-4)14-20(22)19-7-5-6-8-21(19)28/h5-8,11-15H,9-10H2,1-4H3,(H,35,36).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 573.97 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methoxyethylamino)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 46889466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).