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

C30H27F4N5O3 — CID 77108436

IUPAC4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H27F4N5O3/c1-19-2-3-20(18-39-12-14-41-15-13-39)16-26(19)37-28(40)22-4-8-23(9-5-22)36-29-35-17-25(31)27(38-29)21-6-10-24(11-7-21)42-30(32,33)34/h2-11,16-17H,12-15,18H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyXRGXXOHUNLUDEX-UHFFFAOYSA-N
MW581.57 g/mol
LogP6.32
Rot. Bonds8

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

4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 77108436) has the molecular formula C30H27F4N5O3 and a molecular weight of 581.57 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID77108436
Molecular FormulaC30H27F4N5O3
Molecular Weight581.57 g/mol
Exact Mass581.21
IUPAC Name4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H27F4N5O3/c1-19-2-3-20(18-39-12-14-41-15-13-39)16-26(19)37-28(40)22-4-8-23(9-5-22)36-29-35-17-25(31)27(38-29)21-6-10-24(11-7-21)42-30(32,33)34/h2-11,16-17H,12-15,18H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyXRGXXOHUNLUDEX-UHFFFAOYSA-N
XLogP6.32
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide (CID 77108436) is 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is XRGXXOHUNLUDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O3/c1-19-2-3-20(18-39-12-14-41-15-13-39)16-26(19)37-28(40)22-4-8-23(9-5-22)36-29-35-17-25(31)27(38-29)21-6-10-24(11-7-21)42-30(32,33)34/h2-11,16-17H,12-15,18H2,1H3,(H,37,40)(H,35,36,38).
What are the key properties of 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 581.57 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 77108436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).