N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C20H21F6N5O3 — CID 86766624

IUPACN-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OCCCNC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C20H21F6N5O3/c1-2-8-27-15(32)12-4-6-13(7-5-12)30-18-29-11-14(19(21,22)23)16(31-18)34-10-3-9-28-17(33)20(24,25)26/h4-7,11H,2-3,8-10H2,1H3,(H,27,32)(H,28,33)(H,29,30,31)
InChIKeyUPQZQLNTKHYQDH-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.83
Rot. Bonds10

About N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 86766624) has the molecular formula C20H21F6N5O3 and a molecular weight of 493.41 g/mol. Its IUPAC name is N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID86766624
Molecular FormulaC20H21F6N5O3
Molecular Weight493.41 g/mol
Exact Mass493.15
IUPAC NameN-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OCCCNC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C20H21F6N5O3/c1-2-8-27-15(32)12-4-6-13(7-5-12)30-18-29-11-14(19(21,22)23)16(31-18)34-10-3-9-28-17(33)20(24,25)26/h4-7,11H,2-3,8-10H2,1H3,(H,27,32)(H,28,33)(H,29,30,31)
InChIKeyUPQZQLNTKHYQDH-UHFFFAOYSA-N
XLogP3.83
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10894788, Example 138
CID 153314133
N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(methylamino)pyrimidine-5-carboxamide
CID 44454507
4-methoxy-2-(methylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
CID 44454538
4-[[4-[(4-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164613329
4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164615893
4-[[4-(3-fluoro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164616624
4-[[4-(4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164624173
4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164625916
(3-(2-Fluoroethoxy)-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 58539227
US10266549, Example 175
CID 118906230
US10343992, Example 149
CID 122590424
US10894788, Example 18
CID 146826303

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 86766624) is N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OCCCNC(=O)C(F)(F)F)n2)cc1.
What is the InChIKey of N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UPQZQLNTKHYQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N5O3/c1-2-8-27-15(32)12-4-6-13(7-5-12)30-18-29-11-14(19(21,22)23)16(31-18)34-10-3-9-28-17(33)20(24,25)26/h4-7,11H,2-3,8-10H2,1H3,(H,27,32)(H,28,33)(H,29,30,31).
What are the key properties of N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 493.41 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[[4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 86766624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).