N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide

C23H22F3N5O2 — CID 122295692

IUPACN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C23H22F3N5O2/c1-15-13-20(30-22(27-15)31-11-2-3-12-31)28-17-7-9-18(10-8-17)29-21(32)16-5-4-6-19(14-16)33-23(24,25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyWROVXUMBKWYGIE-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.28
Rot. Bonds6

About N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide

N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 122295692) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
PubChem CID122295692
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C23H22F3N5O2/c1-15-13-20(30-22(27-15)31-11-2-3-12-31)28-17-7-9-18(10-8-17)29-21(32)16-5-4-6-19(14-16)33-23(24,25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyWROVXUMBKWYGIE-UHFFFAOYSA-N
XLogP5.28
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121090382
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(trifluoromethoxy)benzamide
CID 122298256
3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122326154
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide
CID 122295711
5-fluoro-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 122295763
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 122295849
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 121090371
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide
CID 121090446
3-(3-methoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide
CID 122295727
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296035
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122288391

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide (CID 122295692) is N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide is Cc1cc(Nc2ccc(NC(=O)c3cccc(OC(F)(F)F)c3)cc2)nc(N2CCCC2)n1.
What is the InChIKey of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is WROVXUMBKWYGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-15-13-20(30-22(27-15)31-11-2-3-12-31)28-17-7-9-18(10-8-17)29-21(32)16-5-4-6-19(14-16)33-23(24,25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,29,32)(H,27,28,30).
What are the key properties of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide?
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 457.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122295692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).