N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide

C27H27F3N8O4 — CID 69447681

IUPACN-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N8O4/c1-3-38(4-2)9-8-31-24(39)17-10-18(27(28,29)30)12-20(11-17)36-26(40)35-19-6-5-7-21(13-19)42-23-14-22(32-15-33-23)25-37-34-16-41-25/h5-7,10-16H,3-4,8-9H2,1-2H3,(H,31,39)(H2,35,36,40)
InChIKeyVLFLYNOPBQHOLF-UHFFFAOYSA-N
MW584.56 g/mol
LogP5.05
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide

N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide (PubChem CID 69447681) has the molecular formula C27H27F3N8O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
PubChem CID69447681
Molecular FormulaC27H27F3N8O4
Molecular Weight584.56 g/mol
Exact Mass584.21
IUPAC NameN-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N8O4/c1-3-38(4-2)9-8-31-24(39)17-10-18(27(28,29)30)12-20(11-17)36-26(40)35-19-6-5-7-21(13-19)42-23-14-22(32-15-33-23)25-37-34-16-41-25/h5-7,10-16H,3-4,8-9H2,1-2H3,(H,31,39)(H2,35,36,40)
InChIKeyVLFLYNOPBQHOLF-UHFFFAOYSA-N
XLogP5.05
TPSA147.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide (CID 69447681) is N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The InChIKey is VLFLYNOPBQHOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O4/c1-3-38(4-2)9-8-31-24(39)17-10-18(27(28,29)30)12-20(11-17)36-26(40)35-19-6-5-7-21(13-19)42-23-14-22(32-15-33-23)25-37-34-16-41-25/h5-7,10-16H,3-4,8-9H2,1-2H3,(H,31,39)(H2,35,36,40).
What are the key properties of N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 584.56 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69447681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).