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

C20H14ClF3N4O3 — CID 118385290

IUPAC3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
SMILESO=C(CCl)Nc1cc(C(=O)Nc2ncc(-c3ccccc3)cn2)ccc1OC(F)(F)F
InChIInChI=1S/C20H14ClF3N4O3/c21-9-17(29)27-15-8-13(6-7-16(15)31-20(22,23)24)18(30)28-19-25-10-14(11-26-19)12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,27,29)(H,25,26,28,30)
InChIKeyJPXXBAAXJWUILQ-UHFFFAOYSA-N
MW450.80 g/mol
LogP4.47
Rot. Bonds6

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

3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 118385290) has the molecular formula C20H14ClF3N4O3 and a molecular weight of 450.80 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
PubChem CID118385290
Molecular FormulaC20H14ClF3N4O3
Molecular Weight450.80 g/mol
Exact Mass450.07
IUPAC Name3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
SMILESO=C(CCl)Nc1cc(C(=O)Nc2ncc(-c3ccccc3)cn2)ccc1OC(F)(F)F
InChIInChI=1S/C20H14ClF3N4O3/c21-9-17(29)27-15-8-13(6-7-16(15)31-20(22,23)24)18(30)28-19-25-10-14(11-26-19)12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,27,29)(H,25,26,28,30)
InChIKeyJPXXBAAXJWUILQ-UHFFFAOYSA-N
XLogP4.47
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118385340
2-chloro-N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160702086
N-(5-phenylpyrimidin-2-yl)benzamide
CID 71415986
N-[3-[(2-chloroacetyl)amino]-4-methoxyphenyl]-4-phenylbenzamide
CID 90459234
N-[5-(3-fluorophenyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385301
N-[3-[[(2R)-2-amino-3,3,3-trifluoropropanoyl]amino]-4-(trifluoromethoxy)phenyl]-4-phenylbenzamide
CID 118877652
N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 118385276
1-N-(4-phenylphenyl)-3-N-(pyridin-2-ylmethyl)-4-(trifluoromethoxy)benzene-1,3-dicarboxamide
CID 122480438
N-[3-amino-4-(trifluoromethoxy)phenyl]-6-phenylpyridine-3-carboxamide
CID 90459921
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
N-[2-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 16572142
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 90462425

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide (CID 118385290) is 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide is O=C(CCl)Nc1cc(C(=O)Nc2ncc(-c3ccccc3)cn2)ccc1OC(F)(F)F.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is JPXXBAAXJWUILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O3/c21-9-17(29)27-15-8-13(6-7-16(15)31-20(22,23)24)18(30)28-19-25-10-14(11-26-19)12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,27,29)(H,25,26,28,30).
What are the key properties of 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide?
3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 450.80 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118385290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).