N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

C18H15ClF6N4O2 — CID 10528296

IUPACN-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF6N4O2/c1-2-3-4-26-14(30)9-5-10(17(20,21)22)7-11(6-9)28-15(31)12-8-27-16(19)29-13(12)18(23,24)25/h5-8H,2-4H2,1H3,(H,26,30)(H,28,31)
InChIKeyMOKNGVJROBEXLK-UHFFFAOYSA-N
MW468.79 g/mol
LogP4.95
Rot. Bonds6

About N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10528296) has the molecular formula C18H15ClF6N4O2 and a molecular weight of 468.79 g/mol. Its IUPAC name is N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10528296
Molecular FormulaC18H15ClF6N4O2
Molecular Weight468.79 g/mol
Exact Mass468.08
IUPAC NameN-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF6N4O2/c1-2-3-4-26-14(30)9-5-10(17(20,21)22)7-11(6-9)28-15(31)12-8-27-16(19)29-13(12)18(23,24)25/h5-8H,2-4H2,1H3,(H,26,30)(H,28,31)
InChIKeyMOKNGVJROBEXLK-UHFFFAOYSA-N
XLogP4.95
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-ethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 87369005
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10574522
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
N-butyl-5-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109224479
2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780354
N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 88988711
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
N-pent-4-enyl-3-(prop-2-enoylamino)-5-(trifluoromethyl)benzamide
CID 155129173
2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
CID 2736708
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10528296) is N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide is CCCCNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is MOKNGVJROBEXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N4O2/c1-2-3-4-26-14(30)9-5-10(17(20,21)22)7-11(6-9)28-15(31)12-8-27-16(19)29-13(12)18(23,24)25/h5-8H,2-4H2,1H3,(H,26,30)(H,28,31).
What are the key properties of N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 468.79 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10528296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).