4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

C31H31F3N6O2 — CID 58396870

IUPAC4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCNCC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C31H31F3N6O2/c1-21-4-5-22(15-23(21)16-29-27(3-2-7-37-29)28-6-8-36-20-38-28)30(41)39-25-17-24(31(32,33)34)18-26(19-25)42-14-13-40-11-9-35-10-12-40/h2-8,15,17-20,35H,9-14,16H2,1H3,(H,39,41)
InChIKeyRHOLNMMTQZOXHF-UHFFFAOYSA-N
MW576.62 g/mol
LogP4.99
Rot. Bonds9

About 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396870) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
PubChem CID58396870
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC Name4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCNCC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C31H31F3N6O2/c1-21-4-5-22(15-23(21)16-29-27(3-2-7-37-29)28-6-8-36-20-38-28)30(41)39-25-17-24(31(32,33)34)18-26(19-25)42-14-13-40-11-9-35-10-12-40/h2-8,15,17-20,35H,9-14,16H2,1H3,(H,39,41)
InChIKeyRHOLNMMTQZOXHF-UHFFFAOYSA-N
XLogP4.99
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396870) is 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCNCC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The InChIKey is RHOLNMMTQZOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-21-4-5-22(15-23(21)16-29-27(3-2-7-37-29)28-6-8-36-20-38-28)30(41)39-25-17-24(31(32,33)34)18-26(19-25)42-14-13-40-11-9-35-10-12-40/h2-8,15,17-20,35H,9-14,16H2,1H3,(H,39,41).
What are the key properties of 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 576.62 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).