N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H31F3N6O2 — CID 46946058

IUPACN-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ncc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C25H31F3N6O2/c1-33(2)24-30-11-18(12-31-24)16-6-8-21(9-7-16)34-14-20(15-34)32-22(35)13-29-23(36)17-4-3-5-19(10-17)25(26,27)28/h3-5,10-12,16,20-21H,6-9,13-15H2,1-2H3,(H,29,36)(H,32,35)
InChIKeyRMIZYUMWEUFFGE-UHFFFAOYSA-N
MW504.56 g/mol
LogP2.82
Rot. Bonds7

About N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46946058) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46946058
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC NameN-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ncc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C25H31F3N6O2/c1-33(2)24-30-11-18(12-31-24)16-6-8-21(9-7-16)34-14-20(15-34)32-22(35)13-29-23(36)17-4-3-5-19(10-17)25(26,27)28/h3-5,10-12,16,20-21H,6-9,13-15H2,1-2H3,(H,29,36)(H,32,35)
InChIKeyRMIZYUMWEUFFGE-UHFFFAOYSA-N
XLogP2.82
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46946058) is N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN(C)c1ncc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RMIZYUMWEUFFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-33(2)24-30-11-18(12-31-24)16-6-8-21(9-7-16)34-14-20(15-34)32-22(35)13-29-23(36)17-4-3-5-19(10-17)25(26,27)28/h3-5,10-12,16,20-21H,6-9,13-15H2,1-2H3,(H,29,36)(H,32,35).
What are the key properties of N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-[2-(dimethylamino)pyrimidin-5-yl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46946058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).