3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide

C18H13F3N4O2 — CID 118385340

IUPAC3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)Nc2ncc(-c3ccccc3)cn2)ccc1OC(F)(F)F
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)27-15-7-6-12(8-14(15)22)16(26)25-17-23-9-13(10-24-17)11-4-2-1-3-5-11/h1-10H,22H2,(H,23,24,25,26)
InChIKeyDUGABYXUDKRACX-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.88
Rot. Bonds4

About 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide

3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 118385340) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
PubChem CID118385340
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)Nc2ncc(-c3ccccc3)cn2)ccc1OC(F)(F)F
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)27-15-7-6-12(8-14(15)22)16(26)25-17-23-9-13(10-24-17)11-4-2-1-3-5-11/h1-10H,22H2,(H,23,24,25,26)
InChIKeyDUGABYXUDKRACX-UHFFFAOYSA-N
XLogP3.88
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118385290
N-[3-amino-4-(trifluoromethoxy)phenyl]-6-phenylpyridine-3-carboxamide
CID 90459921
N-(5-phenylpyrimidin-2-yl)benzamide
CID 71415986
3-amino-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
CID 90459684
3-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
3-amino-N-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 118385774
[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
CID 118802654
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
3-amino-4-ethoxy-N-pyrimidin-2-ylbenzamide
CID 61093521
3-amino-N-(1-methylcyclopentyl)-4-(trifluoromethoxy)benzamide
CID 116628775
3-amino-N-piperidin-1-yl-4-(trifluoromethoxy)benzamide
CID 116628965
3-amino-N-(cyclobutylmethyl)-4-(trifluoromethoxy)benzamide
CID 116628568

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide (CID 118385340) is 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide is Nc1cc(C(=O)Nc2ncc(-c3ccccc3)cn2)ccc1OC(F)(F)F.
What is the InChIKey of 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is DUGABYXUDKRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)27-15-7-6-12(8-14(15)22)16(26)25-17-23-9-13(10-24-17)11-4-2-1-3-5-11/h1-10H,22H2,(H,23,24,25,26).
What are the key properties of 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 374.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118385340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).