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

C18H12ClF3N4O — CID 109268891

IUPAC2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cnc(Nc2ccc(Cl)cc2)nc1
InChIInChI=1S/C18H12ClF3N4O/c19-13-4-6-14(7-5-13)26-17-23-9-11(10-24-17)16(27)25-15-3-1-2-12(8-15)18(20,21)22/h1-10H,(H,25,27)(H,23,24,26)
InChIKeyGTXKXRIXFUXTCZ-UHFFFAOYSA-N
MW392.77 g/mol
LogP5.14
Rot. Bonds4

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

2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 109268891) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID109268891
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cnc(Nc2ccc(Cl)cc2)nc1
InChIInChI=1S/C18H12ClF3N4O/c19-13-4-6-14(7-5-13)26-17-23-9-11(10-24-17)16(27)25-15-3-1-2-12(8-15)18(20,21)22/h1-10H,(H,25,27)(H,23,24,26)
InChIKeyGTXKXRIXFUXTCZ-UHFFFAOYSA-N
XLogP5.14
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482
2-(4-chloroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109268903
N-(3-fluorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270045
N-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109266873
2-(4-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268923
2-(3-chloroanilino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109268761
2-(4-tert-butylanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268292
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)pyrimidine-5-carboxamide
CID 109268910
2-(3-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268814
2-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705
N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 59652745
N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
CID 109268262

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 109268891) is 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cnc(Nc2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is GTXKXRIXFUXTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-13-4-6-14(7-5-13)26-17-23-9-11(10-24-17)16(27)25-15-3-1-2-12(8-15)18(20,21)22/h1-10H,(H,25,27)(H,23,24,26).
What are the key properties of 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 392.77 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109268891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).