[4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid

C18H12F3N3O2 — CID 67519375

IUPAC[4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccnc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)13-5-1-12(2-6-13)16-22-10-9-15(24-16)11-3-7-14(8-4-11)23-17(25)26/h1-10,23H,(H,25,26)
InChIKeyUEINUUQDFSAGSR-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.92
Rot. Bonds3

About [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid

[4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid (PubChem CID 67519375) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid
PubChem CID67519375
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name[4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccnc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)13-5-1-12(2-6-13)16-22-10-9-15(24-16)11-3-7-14(8-4-11)23-17(25)26/h1-10,23H,(H,25,26)
InChIKeyUEINUUQDFSAGSR-UHFFFAOYSA-N
XLogP4.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid?
The IUPAC name of [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid (CID 67519375) is [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2ccnc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid?
The InChIKey is UEINUUQDFSAGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)13-5-1-12(2-6-13)16-22-10-9-15(24-16)11-3-7-14(8-4-11)23-17(25)26/h1-10,23H,(H,25,26).
What are the key properties of [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid?
[4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid has a molecular weight of 359.31 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 67519375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).