N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide

C23H16F3N5O2 — CID 134556594

IUPACN-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H16F3N5O2/c24-23(25,26)33-17-8-6-16(7-9-17)29-22-28-13-11-19(31-22)21(32)30-20-14-27-12-10-18(20)15-4-2-1-3-5-15/h1-14H,(H,30,32)(H,28,29,31)
InChIKeyMLBFCSJJRVBMRM-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.43
Rot. Bonds6

About N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide

N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide (PubChem CID 134556594) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide
PubChem CID134556594
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC NameN-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H16F3N5O2/c24-23(25,26)33-17-8-6-16(7-9-17)29-22-28-13-11-19(31-22)21(32)30-20-14-27-12-10-18(20)15-4-2-1-3-5-15/h1-14H,(H,30,32)(H,28,29,31)
InChIKeyMLBFCSJJRVBMRM-UHFFFAOYSA-N
XLogP5.43
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide (CID 134556594) is N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide is O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide?
The InChIKey is MLBFCSJJRVBMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c24-23(25,26)33-17-8-6-16(7-9-17)29-22-28-13-11-19(31-22)21(32)30-20-14-27-12-10-18(20)15-4-2-1-3-5-15/h1-14H,(H,30,32)(H,28,29,31).
What are the key properties of N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide?
N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenyl-3-pyridinyl)-2-[4-(trifluoromethoxy)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 134556594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).