N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C29H27F3N6O2 — CID 127029265

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cccnc3)n2)cc1
InChIInChI=1S/C29H27F3N6O2/c1-19-4-5-20(18-38-11-13-40-14-12-38)15-25(19)36-27(39)21-6-8-23(9-7-21)35-28-34-17-24(29(30,31)32)26(37-28)22-3-2-10-33-16-22/h2-10,15-17H,11-14,18H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyOHJRVJBMPKSZOX-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.69
Rot. Bonds7

About N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 127029265) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID127029265
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cccnc3)n2)cc1
InChIInChI=1S/C29H27F3N6O2/c1-19-4-5-20(18-38-11-13-40-14-12-38)15-25(19)36-27(39)21-6-8-23(9-7-21)35-28-34-17-24(29(30,31)32)26(37-28)22-3-2-10-33-16-22/h2-10,15-17H,11-14,18H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyOHJRVJBMPKSZOX-UHFFFAOYSA-N
XLogP5.69
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 127029265) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cccnc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is OHJRVJBMPKSZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-19-4-5-20(18-38-11-13-40-14-12-38)15-25(19)36-27(39)21-6-8-23(9-7-21)35-28-34-17-24(29(30,31)32)26(37-28)22-3-2-10-33-16-22/h2-10,15-17H,11-14,18H2,1H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 548.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127029265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).