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

C30H28F3N5O2 — CID 127029264

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H28F3N5O2/c1-20-7-8-21(19-38-13-15-40-16-14-38)17-26(20)36-28(39)23-9-11-24(12-10-23)35-29-34-18-25(30(31,32)33)27(37-29)22-5-3-2-4-6-22/h2-12,17-18H,13-16,19H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyMNJFEHWLYANFQC-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.30
Rot. Bonds7

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

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 127029264) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID127029264
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H28F3N5O2/c1-20-7-8-21(19-38-13-15-40-16-14-38)17-26(20)36-28(39)23-9-11-24(12-10-23)35-29-34-18-25(30(31,32)33)27(37-29)22-5-3-2-4-6-22/h2-12,17-18H,13-16,19H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyMNJFEHWLYANFQC-UHFFFAOYSA-N
XLogP6.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 127029264) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is MNJFEHWLYANFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-20-7-8-21(19-38-13-15-40-16-14-38)17-26(20)36-28(39)23-9-11-24(12-10-23)35-29-34-18-25(30(31,32)33)27(37-29)22-5-3-2-4-6-22/h2-12,17-18H,13-16,19H2,1H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 547.58 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127029264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).