N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide

C31H32F3N5O2 — CID 58396417

IUPACN-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCCN(C)C)n1
InChIInChI=1S/C31H32F3N5O2/c1-21-19-24(37-29(40)22-9-7-10-23(20-22)31(32,33)34)13-14-27(21)41-30-25(11-8-16-36-30)26-15-17-35-28(38-26)12-5-4-6-18-39(2)3/h7-11,13-17,19-20H,4-6,12,18H2,1-3H3,(H,37,40)
InChIKeyWHEGSLUXKSMYAI-UHFFFAOYSA-N
MW563.62 g/mol
LogP7.18
Rot. Bonds11

About N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide

N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58396417) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58396417
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC NameN-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCCN(C)C)n1
InChIInChI=1S/C31H32F3N5O2/c1-21-19-24(37-29(40)22-9-7-10-23(20-22)31(32,33)34)13-14-27(21)41-30-25(11-8-16-36-30)26-15-17-35-28(38-26)12-5-4-6-18-39(2)3/h7-11,13-17,19-20H,4-6,12,18H2,1-3H3,(H,37,40)
InChIKeyWHEGSLUXKSMYAI-UHFFFAOYSA-N
XLogP7.18
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Gnf-2
CID 5311510
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Kinase inhibitor, 5
CID 71463554
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207
Pyridinyl pyrimidine 40
CID 11655925
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58396417) is N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCCN(C)C)n1.
What is the InChIKey of N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WHEGSLUXKSMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-21-19-24(37-29(40)22-9-7-10-23(20-22)31(32,33)34)13-14-27(21)41-30-25(11-8-16-36-30)26-15-17-35-28(38-26)12-5-4-6-18-39(2)3/h7-11,13-17,19-20H,4-6,12,18H2,1-3H3,(H,37,40).
What are the key properties of N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 563.62 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[5-(dimethylamino)pentyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).