4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C18H19F3N4O3 — CID 123512365

IUPAC4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(O)CNC(C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)C1
InChIInChI=1S/C18H19F3N4O3/c1-17(27)7-15(23-9-17)16(26)22-8-12-6-14(25-10-24-12)11-2-4-13(5-3-11)28-18(19,20)21/h2-6,10,15,23,27H,7-9H2,1H3,(H,22,26)
InChIKeyLROIBEQDRNAMIW-UHFFFAOYSA-N
MW396.37 g/mol
LogP1.77
Rot. Bonds5

About 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123512365) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID123512365
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(O)CNC(C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)C1
InChIInChI=1S/C18H19F3N4O3/c1-17(27)7-15(23-9-17)16(26)22-8-12-6-14(25-10-24-12)11-2-4-13(5-3-11)28-18(19,20)21/h2-6,10,15,23,27H,7-9H2,1H3,(H,22,26)
InChIKeyLROIBEQDRNAMIW-UHFFFAOYSA-N
XLogP1.77
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 123512365) is 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CC1(O)CNC(C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)C1.
What is the InChIKey of 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LROIBEQDRNAMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-17(27)7-15(23-9-17)16(26)22-8-12-6-14(25-10-24-12)11-2-4-13(5-3-11)28-18(19,20)21/h2-6,10,15,23,27H,7-9H2,1H3,(H,22,26).
What are the key properties of 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123512365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).