N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C15H13F4N3O3 — CID 136982662

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(CO)n1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H13F4N3O3/c1-7(8-2-3-9(10(16)4-8)15(17,18)19)20-14(25)11-5-13(24)22-12(6-23)21-11/h2-5,7,23H,6H2,1H3,(H,20,25)(H,21,22,24)/t7-/m1/s1
InChIKeyQPPDBJDIAOQSCL-SSDOTTSWSA-N
MW359.28 g/mol
LogP1.91
Rot. Bonds4

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982662) has the molecular formula C15H13F4N3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982662
Molecular FormulaC15H13F4N3O3
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(CO)n1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H13F4N3O3/c1-7(8-2-3-9(10(16)4-8)15(17,18)19)20-14(25)11-5-13(24)22-12(6-23)21-11/h2-5,7,23H,6H2,1H3,(H,20,25)(H,21,22,24)/t7-/m1/s1
InChIKeyQPPDBJDIAOQSCL-SSDOTTSWSA-N
XLogP1.91
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982662) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(=O)[nH]c(CO)n1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is QPPDBJDIAOQSCL-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H13F4N3O3/c1-7(8-2-3-9(10(16)4-8)15(17,18)19)20-14(25)11-5-13(24)22-12(6-23)21-11/h2-5,7,23H,6H2,1H3,(H,20,25)(H,21,22,24)/t7-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 359.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).