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

C30H28F3N5O3 — CID 127040229

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H28F3N5O3/c1-20-2-3-21(19-38-14-16-40-17-15-38)18-27(20)36-28(39)23-4-8-24(9-5-23)35-29-34-13-12-26(37-29)22-6-10-25(11-7-22)41-30(31,32)33/h2-13,18H,14-17,19H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyMXZYBBSSVNYVMP-UHFFFAOYSA-N
MW563.58 g/mol
LogP6.18
Rot. Bonds8

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

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 127040229) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID127040229
Molecular FormulaC30H28F3N5O3
Molecular Weight563.58 g/mol
Exact Mass563.21
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H28F3N5O3/c1-20-2-3-21(19-38-14-16-40-17-15-38)18-27(20)36-28(39)23-4-8-24(9-5-23)35-29-34-13-12-26(37-29)22-6-10-25(11-7-22)41-30(31,32)33/h2-13,18H,14-17,19H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyMXZYBBSSVNYVMP-UHFFFAOYSA-N
XLogP6.18
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 56.18
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-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 127040229) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is MXZYBBSSVNYVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-20-2-3-21(19-38-14-16-40-17-15-38)18-27(20)36-28(39)23-4-8-24(9-5-23)35-29-34-13-12-26(37-29)22-6-10-25(11-7-22)41-30(31,32)33/h2-13,18H,14-17,19H2,1H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 563.58 g/mol, XLogP of 6.18, 8 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-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127040229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).