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

C21H16ClF4N3O3 — CID 155090509

IUPAC2-(3-chloro-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(Cl)c2)n1
InChIInChI=1S/C21H16ClF4N3O3/c1-11(10-30)27-20(31)18-9-17(12-2-5-14(6-3-12)32-21(24,25)26)28-19(29-18)13-4-7-16(23)15(22)8-13/h2-9,11,30H,10H2,1H3,(H,27,31)
InChIKeyGPEGEOQWPAKYNH-UHFFFAOYSA-N
MW469.82 g/mol
LogP4.61
Rot. Bonds6

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

2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 155090509) has the molecular formula C21H16ClF4N3O3 and a molecular weight of 469.82 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID155090509
Molecular FormulaC21H16ClF4N3O3
Molecular Weight469.82 g/mol
Exact Mass469.08
IUPAC Name2-(3-chloro-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(Cl)c2)n1
InChIInChI=1S/C21H16ClF4N3O3/c1-11(10-30)27-20(31)18-9-17(12-2-5-14(6-3-12)32-21(24,25)26)28-19(29-18)13-4-7-16(23)15(22)8-13/h2-9,11,30H,10H2,1H3,(H,27,31)
InChIKeyGPEGEOQWPAKYNH-UHFFFAOYSA-N
XLogP4.61
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.82
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 155090509) is 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-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(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is GPEGEOQWPAKYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O3/c1-11(10-30)27-20(31)18-9-17(12-2-5-14(6-3-12)32-21(24,25)26)28-19(29-18)13-4-7-16(23)15(22)8-13/h2-9,11,30H,10H2,1H3,(H,27,31).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 469.82 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 155090509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).