N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide

C31H31F3N6O — CID 174502926

IUPACN-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)C3CCNCC3)cc2C(F)(F)F)cc1Nc1nccc(-c2ccncc2)n1
InChIInChI=1S/C31H31F3N6O/c1-19-3-5-24(18-28(19)40-30-37-16-11-27(39-30)22-9-14-36-15-10-22)38-29(41)25-6-4-23(17-26(25)31(32,33)34)20(2)21-7-12-35-13-8-21/h3-6,9-11,14-18,20-21,35H,7-8,12-13H2,1-2H3,(H,38,41)(H,37,39,40)
InChIKeyASUXGLCWEWRMFS-UHFFFAOYSA-N
MW560.62 g/mol
LogP6.96
Rot. Bonds7

About N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide

N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide (PubChem CID 174502926) has the molecular formula C31H31F3N6O and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide
PubChem CID174502926
Molecular FormulaC31H31F3N6O
Molecular Weight560.62 g/mol
Exact Mass560.25
IUPAC NameN-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)C3CCNCC3)cc2C(F)(F)F)cc1Nc1nccc(-c2ccncc2)n1
InChIInChI=1S/C31H31F3N6O/c1-19-3-5-24(18-28(19)40-30-37-16-11-27(39-30)22-9-14-36-15-10-22)38-29(41)25-6-4-23(17-26(25)31(32,33)34)20(2)21-7-12-35-13-8-21/h3-6,9-11,14-18,20-21,35H,7-8,12-13H2,1-2H3,(H,38,41)(H,37,39,40)
InChIKeyASUXGLCWEWRMFS-UHFFFAOYSA-N
XLogP6.96
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide (CID 174502926) is N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(C(C)C3CCNCC3)cc2C(F)(F)F)cc1Nc1nccc(-c2ccncc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide?
The InChIKey is ASUXGLCWEWRMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O/c1-19-3-5-24(18-28(19)40-30-37-16-11-27(39-30)22-9-14-36-15-10-22)38-29(41)25-6-4-23(17-26(25)31(32,33)34)20(2)21-7-12-35-13-8-21/h3-6,9-11,14-18,20-21,35H,7-8,12-13H2,1-2H3,(H,38,41)(H,37,39,40).
What are the key properties of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide?
N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide has a molecular weight of 560.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-4-(1-piperidin-4-ylethyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 174502926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).