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

C29H28F3N5O2 — CID 58396344

IUPACN-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCN(C)C)n1
InChIInChI=1S/C29H28F3N5O2/c1-19-17-22(35-27(38)20-7-4-8-21(18-20)29(30,31)32)11-12-25(19)39-28-23(9-5-14-34-28)24-13-15-33-26(36-24)10-6-16-37(2)3/h4-5,7-9,11-15,17-18H,6,10,16H2,1-3H3,(H,35,38)
InChIKeyOJFLIUSEXWRTNE-UHFFFAOYSA-N
MW535.57 g/mol
LogP6.40
Rot. Bonds9

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

N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58396344) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58396344
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC NameN-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCN(C)C)n1
InChIInChI=1S/C29H28F3N5O2/c1-19-17-22(35-27(38)20-7-4-8-21(18-20)29(30,31)32)11-12-25(19)39-28-23(9-5-14-34-28)24-13-15-33-26(36-24)10-6-16-37(2)3/h4-5,7-9,11-15,17-18H,6,10,16H2,1-3H3,(H,35,38)
InChIKeyOJFLIUSEXWRTNE-UHFFFAOYSA-N
XLogP6.40
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58396344) is N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCN(C)C)n1.
What is the InChIKey of N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OJFLIUSEXWRTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-19-17-22(35-27(38)20-7-4-8-21(18-20)29(30,31)32)11-12-25(19)39-28-23(9-5-14-34-28)24-13-15-33-26(36-24)10-6-16-37(2)3/h4-5,7-9,11-15,17-18H,6,10,16H2,1-3H3,(H,35,38).
What are the key properties of N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[3-(dimethylamino)propyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).