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

C18H17F4N3O2 — CID 137126182

IUPACN-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCc1nc(C(=O)NC(c2ccc(C(F)(F)F)c(F)c2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C18H17F4N3O2/c1-2-14-23-13(8-15(26)24-14)17(27)25-16(9-3-4-9)10-5-6-11(12(19)7-10)18(20,21)22/h5-9,16H,2-4H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyQTYPUWASDKQFDY-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.37
Rot. Bonds5

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

N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137126182) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137126182
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC NameN-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCc1nc(C(=O)NC(c2ccc(C(F)(F)F)c(F)c2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C18H17F4N3O2/c1-2-14-23-13(8-15(26)24-14)17(27)25-16(9-3-4-9)10-5-6-11(12(19)7-10)18(20,21)22/h5-9,16H,2-4H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyQTYPUWASDKQFDY-UHFFFAOYSA-N
XLogP3.37
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 137126182) is N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide is CCc1nc(C(=O)NC(c2ccc(C(F)(F)F)c(F)c2)C2CC2)cc(=O)[nH]1.
What is the InChIKey of N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is QTYPUWASDKQFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c1-2-14-23-13(8-15(26)24-14)17(27)25-16(9-3-4-9)10-5-6-11(12(19)7-10)18(20,21)22/h5-9,16H,2-4H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 383.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137126182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).