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

C25H23F3N8O4 — CID 58917263

IUPACN-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
SMILESCN(C)CCNC(=O)c1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N8O4/c1-36(2)7-6-29-22(37)15-8-16(25(26,27)28)10-18(9-15)34-24(38)33-17-4-3-5-19(11-17)40-21-12-20(30-13-31-21)23-35-32-14-39-23/h3-5,8-14H,6-7H2,1-2H3,(H,29,37)(H2,33,34,38)
InChIKeyTZVHAKCNBFOUHA-UHFFFAOYSA-N
MW556.51 g/mol
LogP4.27
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide (PubChem CID 58917263) has the molecular formula C25H23F3N8O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
PubChem CID58917263
Molecular FormulaC25H23F3N8O4
Molecular Weight556.51 g/mol
Exact Mass556.18
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
SMILESCN(C)CCNC(=O)c1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N8O4/c1-36(2)7-6-29-22(37)15-8-16(25(26,27)28)10-18(9-15)34-24(38)33-17-4-3-5-19(11-17)40-21-12-20(30-13-31-21)23-35-32-14-39-23/h3-5,8-14H,6-7H2,1-2H3,(H,29,37)(H2,33,34,38)
InChIKeyTZVHAKCNBFOUHA-UHFFFAOYSA-N
XLogP4.27
TPSA147.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide (CID 58917263) is N-[2-(dimethylamino)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-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide is CN(C)CCNC(=O)c1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The InChIKey is TZVHAKCNBFOUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O4/c1-36(2)7-6-29-22(37)15-8-16(25(26,27)28)10-18(9-15)34-24(38)33-17-4-3-5-19(11-17)40-21-12-20(30-13-31-21)23-35-32-14-39-23/h3-5,8-14H,6-7H2,1-2H3,(H,29,37)(H2,33,34,38).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 556.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58917263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).