N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide

C16H14F3N3O — CID 97251116

IUPACN-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide
SMILESCc1ccnc([C@@H](NC(=O)c2cc(F)c(F)cc2F)C2CC2)n1
InChIInChI=1S/C16H14F3N3O/c1-8-4-5-20-15(21-8)14(9-2-3-9)22-16(23)10-6-12(18)13(19)7-11(10)17/h4-7,9,14H,2-3H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyAQFMCYUZCILJCL-AWEZNQCLSA-N
MW321.30 g/mol
LogP3.08
Rot. Bonds4

About N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide

N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide (PubChem CID 97251116) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide
PubChem CID97251116
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC NameN-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide
SMILESCc1ccnc([C@@H](NC(=O)c2cc(F)c(F)cc2F)C2CC2)n1
InChIInChI=1S/C16H14F3N3O/c1-8-4-5-20-15(21-8)14(9-2-3-9)22-16(23)10-6-12(18)13(19)7-11(10)17/h4-7,9,14H,2-3H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyAQFMCYUZCILJCL-AWEZNQCLSA-N
XLogP3.08
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide (CID 97251116) is N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide is Cc1ccnc([C@@H](NC(=O)c2cc(F)c(F)cc2F)C2CC2)n1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide?
The InChIKey is AQFMCYUZCILJCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14F3N3O/c1-8-4-5-20-15(21-8)14(9-2-3-9)22-16(23)10-6-12(18)13(19)7-11(10)17/h4-7,9,14H,2-3H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide?
N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide has a molecular weight of 321.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide is sourced from PubChem (CID 97251116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).