N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide

C17H17ClF3N3O — CID 88988711

IUPACN-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NCCCNc2ccc(Cl)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N3O/c1-11-7-12(9-13(8-11)17(19,20)21)16(25)23-6-2-5-22-14-3-4-15(18)24-10-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,23,25)
InChIKeyPRGRYZQQNIMMJV-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.29
Rot. Bonds6

About N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide

N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide (PubChem CID 88988711) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide
PubChem CID88988711
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC NameN-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NCCCNc2ccc(Cl)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N3O/c1-11-7-12(9-13(8-11)17(19,20)21)16(25)23-6-2-5-22-14-3-4-15(18)24-10-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,23,25)
InChIKeyPRGRYZQQNIMMJV-UHFFFAOYSA-N
XLogP4.29
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide (CID 88988711) is N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide is Cc1cc(C(=O)NCCCNc2ccc(Cl)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is PRGRYZQQNIMMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c1-11-7-12(9-13(8-11)17(19,20)21)16(25)23-6-2-5-22-14-3-4-15(18)24-10-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,23,25).
What are the key properties of N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide?
N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 371.79 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 88988711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).