N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C32H32F3N5O4 — CID 77108321

IUPACN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C32H32F3N5O4/c1-21-3-10-27(43-18-15-40-13-16-42-17-14-40)19-28(21)38-30(41)24-4-8-25(9-5-24)37-31-36-20-22(2)29(39-31)23-6-11-26(12-7-23)44-32(33,34)35/h3-12,19-20H,13-18H2,1-2H3,(H,38,41)(H,36,37,39)
InChIKeyQIOBIFGGAWJNHY-UHFFFAOYSA-N
MW607.63 g/mol
LogP6.37
Rot. Bonds10

About N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 77108321) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID77108321
Molecular FormulaC32H32F3N5O4
Molecular Weight607.63 g/mol
Exact Mass607.24
IUPAC NameN-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C32H32F3N5O4/c1-21-3-10-27(43-18-15-40-13-16-42-17-14-40)19-28(21)38-30(41)24-4-8-25(9-5-24)37-31-36-20-22(2)29(39-31)23-6-11-26(12-7-23)44-32(33,34)35/h3-12,19-20H,13-18H2,1-2H3,(H,38,41)(H,36,37,39)
InChIKeyQIOBIFGGAWJNHY-UHFFFAOYSA-N
XLogP6.37
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
[2-Azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
CID 137333967
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724859
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166
N-[2-methyl-5-[(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314167
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314188
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 77108321) is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is QIOBIFGGAWJNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c1-21-3-10-27(43-18-15-40-13-16-42-17-14-40)19-28(21)38-30(41)24-4-8-25(9-5-24)37-31-36-20-22(2)29(39-31)23-6-11-26(12-7-23)44-32(33,34)35/h3-12,19-20H,13-18H2,1-2H3,(H,38,41)(H,36,37,39).
What are the key properties of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 607.63 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 77108321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).