2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide

C22H14ClF3N6O4 — CID 58917161

IUPAC2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C22H14ClF3N6O4/c23-15-5-4-12(7-14(15)22(24,25)26)31-21(34)30-11-2-1-3-13(6-11)36-18-8-16(28-10-29-18)20-32-17(9-35-20)19(27)33/h1-10H,(H2,27,33)(H2,30,31,34)
InChIKeyQSAVRTMVTVZRRH-UHFFFAOYSA-N
MW518.84 g/mol
LogP5.34
Rot. Bonds6

About 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide

2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 58917161) has the molecular formula C22H14ClF3N6O4 and a molecular weight of 518.84 g/mol. Its IUPAC name is 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID58917161
Molecular FormulaC22H14ClF3N6O4
Molecular Weight518.84 g/mol
Exact Mass518.07
IUPAC Name2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C22H14ClF3N6O4/c23-15-5-4-12(7-14(15)22(24,25)26)31-21(34)30-11-2-1-3-13(6-11)36-18-8-16(28-10-29-18)20-32-17(9-35-20)19(27)33/h1-10H,(H2,27,33)(H2,30,31,34)
InChIKeyQSAVRTMVTVZRRH-UHFFFAOYSA-N
XLogP5.34
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide (CID 58917161) is 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide is NC(=O)c1coc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1.
What is the InChIKey of 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is QSAVRTMVTVZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6O4/c23-15-5-4-12(7-14(15)22(24,25)26)31-21(34)30-11-2-1-3-13(6-11)36-18-8-16(28-10-29-18)20-32-17(9-35-20)19(27)33/h1-10H,(H2,27,33)(H2,30,31,34).
What are the key properties of 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide?
2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 518.84 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 58917161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).