N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C17H17ClF3N3O2S — CID 26373754

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C17H17ClF3N3O2S/c1-10-2-4-14(27-10)13(25)3-5-15(26)22-6-7-23-16-12(18)8-11(9-24-16)17(19,20)21/h2,4,8-9H,3,5-7H2,1H3,(H,22,26)(H,23,24)
InChIKeyBACGHEQPHDOMDJ-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.31
Rot. Bonds8

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 26373754) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID26373754
Molecular FormulaC17H17ClF3N3O2S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C17H17ClF3N3O2S/c1-10-2-4-14(27-10)13(25)3-5-15(26)22-6-7-23-16-12(18)8-11(9-24-16)17(19,20)21/h2,4,8-9H,3,5-7H2,1H3,(H,22,26)(H,23,24)
InChIKeyBACGHEQPHDOMDJ-UHFFFAOYSA-N
XLogP4.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 26373754) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is BACGHEQPHDOMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c1-10-2-4-14(27-10)13(25)3-5-15(26)22-6-7-23-16-12(18)8-11(9-24-16)17(19,20)21/h2,4,8-9H,3,5-7H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 419.86 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 26373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).