N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide

C22H19F5N6O2 — CID 21081292

IUPACN-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H19F5N6O2/c1-12(34)28-6-7-29-19-18(22(25,26)27)11-30-21(33-19)32-17-4-2-16(3-5-17)31-20(35)13-8-14(23)10-15(24)9-13/h2-5,8-11H,6-7H2,1H3,(H,28,34)(H,31,35)(H2,29,30,32,33)
InChIKeyYVBKMGZHOZAHMB-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.32
Rot. Bonds8

About N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide

N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide (PubChem CID 21081292) has the molecular formula C22H19F5N6O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide
PubChem CID21081292
Molecular FormulaC22H19F5N6O2
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC NameN-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide
SMILESCC(=O)NCCNc1nc(Nc2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C22H19F5N6O2/c1-12(34)28-6-7-29-19-18(22(25,26)27)11-30-21(33-19)32-17-4-2-16(3-5-17)31-20(35)13-8-14(23)10-15(24)9-13/h2-5,8-11H,6-7H2,1H3,(H,28,34)(H,31,35)(H2,29,30,32,33)
InChIKeyYVBKMGZHOZAHMB-UHFFFAOYSA-N
XLogP4.32
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081224
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081220
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide?
The IUPAC name of N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide (CID 21081292) is N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide is CC(=O)NCCNc1nc(Nc2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide?
The InChIKey is YVBKMGZHOZAHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N6O2/c1-12(34)28-6-7-29-19-18(22(25,26)27)11-30-21(33-19)32-17-4-2-16(3-5-17)31-20(35)13-8-14(23)10-15(24)9-13/h2-5,8-11H,6-7H2,1H3,(H,28,34)(H,31,35)(H2,29,30,32,33).
What are the key properties of N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide?
N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide has a molecular weight of 494.42 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide is sourced from PubChem (CID 21081292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).