N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H26F4N6O — CID 118393757

IUPACN-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CCN(C)C)n1
InChIInChI=1S/C27H26F4N6O/c1-16-32-15-24(25(33-16)18-8-6-5-7-17(18)9-11-36(2)3)34-26(38)20-13-19(23-10-12-37(4)35-23)21(14-22(20)28)27(29,30)31/h5-8,10,12-15H,9,11H2,1-4H3,(H,34,38)
InChIKeyLGOPVFJNDFQJHX-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.37
Rot. Bonds7

About N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393757) has the molecular formula C27H26F4N6O and a molecular weight of 526.54 g/mol. Its IUPAC name is N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393757
Molecular FormulaC27H26F4N6O
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC NameN-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CCN(C)C)n1
InChIInChI=1S/C27H26F4N6O/c1-16-32-15-24(25(33-16)18-8-6-5-7-17(18)9-11-36(2)3)34-26(38)20-13-19(23-10-12-37(4)35-23)21(14-22(20)28)27(29,30)31/h5-8,10,12-15H,9,11H2,1-4H3,(H,34,38)
InChIKeyLGOPVFJNDFQJHX-UHFFFAOYSA-N
XLogP5.37
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 136934089
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303
2-fluoro-N-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393348
N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393262
2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393346
N-[6-(2-amino-2-oxoethyl)-4-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393194
N-[2-(azidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393414
2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411435
N-[5-(2-amino-2-oxoethyl)-3-phenylpyrazin-2-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393550
2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(7-oxo-2-phenyl-6,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393374
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393757) is N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CCN(C)C)n1.
What is the InChIKey of N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is LGOPVFJNDFQJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O/c1-16-32-15-24(25(33-16)18-8-6-5-7-17(18)9-11-36(2)3)34-26(38)20-13-19(23-10-12-37(4)35-23)21(14-22(20)28)27(29,30)31/h5-8,10,12-15H,9,11H2,1-4H3,(H,34,38).
What are the key properties of N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 526.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).