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

C23H22F3N5O — CID 27478326

IUPACN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H22F3N5O/c1-15-14-20(31-12-2-3-13-31)30-22(27-15)29-19-10-8-18(9-11-19)28-21(32)16-4-6-17(7-5-16)23(24,25)26/h4-11,14H,2-3,12-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyTZGDKHNGVJIWGI-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.40
Rot. Bonds5

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

N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 27478326) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID27478326
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H22F3N5O/c1-15-14-20(31-12-2-3-13-31)30-22(27-15)29-19-10-8-18(9-11-19)28-21(32)16-4-6-17(7-5-16)23(24,25)26/h4-11,14H,2-3,12-13H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyTZGDKHNGVJIWGI-UHFFFAOYSA-N
XLogP5.40
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide (CID 27478326) is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is TZGDKHNGVJIWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-15-14-20(31-12-2-3-13-31)30-22(27-15)29-19-10-8-18(9-11-19)28-21(32)16-4-6-17(7-5-16)23(24,25)26/h4-11,14H,2-3,12-13H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 441.46 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 27478326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).