N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C25H25F3N4O4 — CID 134609716

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)n2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C25H25F3N4O4/c1-15-2-3-18(30-23(34)20-4-7-29-24(32-20)25(26,27)28)14-19(15)17-12-21(16-5-9-35-10-6-16)31-22(13-17)36-11-8-33/h2-4,7,12-14,16,33H,5-6,8-11H2,1H3,(H,30,34)
InChIKeyHKIYUOLLCWIPOR-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.38
Rot. Bonds7

About N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 134609716) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID134609716
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)n2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C25H25F3N4O4/c1-15-2-3-18(30-23(34)20-4-7-29-24(32-20)25(26,27)28)14-19(15)17-12-21(16-5-9-35-10-6-16)31-22(13-17)36-11-8-33/h2-4,7,12-14,16,33H,5-6,8-11H2,1H3,(H,30,34)
InChIKeyHKIYUOLLCWIPOR-UHFFFAOYSA-N
XLogP4.38
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 134609716) is N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)n2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is HKIYUOLLCWIPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-15-2-3-18(30-23(34)20-4-7-29-24(32-20)25(26,27)28)14-19(15)17-12-21(16-5-9-35-10-6-16)31-22(13-17)36-11-8-33/h2-4,7,12-14,16,33H,5-6,8-11H2,1H3,(H,30,34).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 134609716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).