N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C19H16ClF3N4O2 — CID 4616102

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N4O2/c1-11-15(16(27-29-11)12-5-3-2-4-6-12)18(28)25-8-7-24-17-14(20)9-13(10-26-17)19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H,24,26)(H,25,28)
InChIKeyKIAGEMCQENPSBI-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.56
Rot. Bonds6

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 4616102) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID4616102
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N4O2/c1-11-15(16(27-29-11)12-5-3-2-4-6-12)18(28)25-8-7-24-17-14(20)9-13(10-26-17)19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H,24,26)(H,25,28)
InChIKeyKIAGEMCQENPSBI-UHFFFAOYSA-N
XLogP4.56
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.56
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]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 4616102) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is KIAGEMCQENPSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-11-15(16(27-29-11)12-5-3-2-4-6-12)18(28)25-8-7-24-17-14(20)9-13(10-26-17)19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H,24,26)(H,25,28).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 424.81 g/mol, XLogP of 4.56, 6 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]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4616102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).