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

C30H30F3N5O2 — CID 58396470

IUPACN-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCN(C)C)n1
InChIInChI=1S/C30H30F3N5O2/c1-20-18-23(36-28(39)21-8-6-9-22(19-21)30(31,32)33)12-13-26(20)40-29-24(10-7-15-35-29)25-14-16-34-27(37-25)11-4-5-17-38(2)3/h6-10,12-16,18-19H,4-5,11,17H2,1-3H3,(H,36,39)
InChIKeyPCPDDNPXYYWRCB-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.79
Rot. Bonds10

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

N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58396470) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58396470
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC NameN-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCN(C)C)n1
InChIInChI=1S/C30H30F3N5O2/c1-20-18-23(36-28(39)21-8-6-9-22(19-21)30(31,32)33)12-13-26(20)40-29-24(10-7-15-35-29)25-14-16-34-27(37-25)11-4-5-17-38(2)3/h6-10,12-16,18-19H,4-5,11,17H2,1-3H3,(H,36,39)
InChIKeyPCPDDNPXYYWRCB-UHFFFAOYSA-N
XLogP6.79
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.79
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-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58396470) is N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(CCCCN(C)C)n1.
What is the InChIKey of N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PCPDDNPXYYWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-20-18-23(36-28(39)21-8-6-9-22(19-21)30(31,32)33)12-13-26(20)40-29-24(10-7-15-35-29)25-14-16-34-27(37-25)11-4-5-17-38(2)3/h6-10,12-16,18-19H,4-5,11,17H2,1-3H3,(H,36,39).
What are the key properties of N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 549.60 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).