2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C22H16F4N4O3 — CID 155090489

IUPAC2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C22H16F4N4O3/c1-12(11-31)28-21(32)19-9-18(13-2-5-16(6-3-13)33-22(24,25)26)29-20(30-19)14-4-7-17(23)15(8-14)10-27/h2-9,12,31H,11H2,1H3,(H,28,32)
InChIKeyAQTKAOKBLMVJPW-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.83
Rot. Bonds6

About 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 155090489) has the molecular formula C22H16F4N4O3 and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID155090489
Molecular FormulaC22H16F4N4O3
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC Name2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C22H16F4N4O3/c1-12(11-31)28-21(32)19-9-18(13-2-5-16(6-3-13)33-22(24,25)26)29-20(30-19)14-4-7-17(23)15(8-14)10-27/h2-9,12,31H,11H2,1H3,(H,28,32)
InChIKeyAQTKAOKBLMVJPW-UHFFFAOYSA-N
XLogP3.83
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 155090489) is 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is CC(CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2ccc(F)c(C#N)c2)n1.
What is the InChIKey of 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is AQTKAOKBLMVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3/c1-12(11-31)28-21(32)19-9-18(13-2-5-16(6-3-13)33-22(24,25)26)29-20(30-19)14-4-7-17(23)15(8-14)10-27/h2-9,12,31H,11H2,1H3,(H,28,32).
What are the key properties of 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 460.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 155090489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).