N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

C28H35F3N6O — CID 56657930

IUPACN-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCN(C)c1cccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)c1
InChIInChI=1S/C28H35F3N6O/c1-35(2)23-6-4-5-19(13-23)18-7-10-22(11-8-18)37-16-21(17-37)33-26(38)15-32-27-24-14-20(28(29,30)31)9-12-25(24)36(3)34-27/h4-6,9,12-14,18,21-22H,7-8,10-11,15-17H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyNNTVFWNDCFPONC-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.60
Rot. Bonds7

About N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 56657930) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID56657930
Molecular FormulaC28H35F3N6O
Molecular Weight528.62 g/mol
Exact Mass528.28
IUPAC NameN-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCN(C)c1cccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)c1
InChIInChI=1S/C28H35F3N6O/c1-35(2)23-6-4-5-19(13-23)18-7-10-22(11-8-18)37-16-21(17-37)33-26(38)15-32-27-24-14-20(28(29,30)31)9-12-25(24)36(3)34-27/h4-6,9,12-14,18,21-22H,7-8,10-11,15-17H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyNNTVFWNDCFPONC-UHFFFAOYSA-N
XLogP4.60
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 56657930) is N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is CN(C)c1cccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)c1.
What is the InChIKey of N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is NNTVFWNDCFPONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-35(2)23-6-4-5-19(13-23)18-7-10-22(11-8-18)37-16-21(17-37)33-26(38)15-32-27-24-14-20(28(29,30)31)9-12-25(24)36(3)34-27/h4-6,9,12-14,18,21-22H,7-8,10-11,15-17H2,1-3H3,(H,32,34)(H,33,38).
What are the key properties of N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 528.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(dimethylamino)phenyl]cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 56657930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).