2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C18H11Cl2F4N5O — CID 10344217

IUPAC2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccnc(F)c1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H11Cl2F4N5O/c19-10-4-11(20)6-12(5-10)28-17-27-8-13(15(29-17)18(22,23)24)16(30)26-7-9-1-2-25-14(21)3-9/h1-6,8H,7H2,(H,26,30)(H,27,28,29)
InChIKeyJITPJBTZUDNWTM-UHFFFAOYSA-N
MW460.22 g/mol
LogP5.01
Rot. Bonds5

About 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10344217) has the molecular formula C18H11Cl2F4N5O and a molecular weight of 460.22 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10344217
Molecular FormulaC18H11Cl2F4N5O
Molecular Weight460.22 g/mol
Exact Mass459.03
IUPAC Name2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccnc(F)c1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C18H11Cl2F4N5O/c19-10-4-11(20)6-12(5-10)28-17-27-8-13(15(29-17)18(22,23)24)16(30)26-7-9-1-2-25-14(21)3-9/h1-6,8H,7H2,(H,26,30)(H,27,28,29)
InChIKeyJITPJBTZUDNWTM-UHFFFAOYSA-N
XLogP5.01
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.22
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10094871
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10367694
N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 69040190
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-2-ylmethanone
CID 69037183
6-(3-chloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 10342262
2-chloro-N-ethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 87369005
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10344217) is 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCc1ccnc(F)c1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is JITPJBTZUDNWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F4N5O/c19-10-4-11(20)6-12(5-10)28-17-27-8-13(15(29-17)18(22,23)24)16(30)26-7-9-1-2-25-14(21)3-9/h1-6,8H,7H2,(H,26,30)(H,27,28,29).
What are the key properties of 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 460.22 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-N-[(2-fluoro-4-pyridinyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10344217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).