N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C19H14F4N4O2 — CID 90227623

IUPACN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cnc[nH]c1=O
InChIInChI=1S/C19H14F4N4O2/c20-8-11-3-5-12(6-4-11)15(16-14(19(21,22)23)2-1-7-25-16)27-18(29)13-9-24-10-26-17(13)28/h1-7,9-10,15H,8H2,(H,27,29)(H,24,26,28)/t15-/m0/s1
InChIKeyQQVCOMVQLZHIRW-HNNXBMFYSA-N
MW406.34 g/mol
LogP3.17
Rot. Bonds5

About N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 90227623) has the molecular formula C19H14F4N4O2 and a molecular weight of 406.34 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID90227623
Molecular FormulaC19H14F4N4O2
Molecular Weight406.34 g/mol
Exact Mass406.11
IUPAC NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cnc[nH]c1=O
InChIInChI=1S/C19H14F4N4O2/c20-8-11-3-5-12(6-4-11)15(16-14(19(21,22)23)2-1-7-25-16)27-18(29)13-9-24-10-26-17(13)28/h1-7,9-10,15H,8H2,(H,27,29)(H,24,26,28)/t15-/m0/s1
InChIKeyQQVCOMVQLZHIRW-HNNXBMFYSA-N
XLogP3.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 90227623) is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cnc[nH]c1=O.
What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is QQVCOMVQLZHIRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14F4N4O2/c20-8-11-3-5-12(6-4-11)15(16-14(19(21,22)23)2-1-7-25-16)27-18(29)13-9-24-10-26-17(13)28/h1-7,9-10,15H,8H2,(H,27,29)(H,24,26,28)/t15-/m0/s1.
What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 406.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 90227623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).