ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide

C28H39FN4O — CID 90967128

IUPACethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide
SMILESCC.CC.Cc1cccc(C(=O)N(C)CCCN2CCc3[nH]cnc3C2c2cccc(F)c2)c1
InChIInChI=1S/C24H27FN4O.2C2H6/c1-17-6-3-8-19(14-17)24(30)28(2)11-5-12-29-13-10-21-22(27-16-26-21)23(29)18-7-4-9-20(25)15-18;2*1-2/h3-4,6-9,14-16,23H,5,10-13H2,1-2H3,(H,26,27);2*1-2H3
InChIKeyKYTKMBZIHHFWBK-UHFFFAOYSA-N
MW466.65 g/mol
LogP6.02
Rot. Bonds6

About ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide

ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide (PubChem CID 90967128) has the molecular formula C28H39FN4O and a molecular weight of 466.65 g/mol. Its IUPAC name is ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Nameethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide
PubChem CID90967128
Molecular FormulaC28H39FN4O
Molecular Weight466.65 g/mol
Exact Mass466.31
IUPAC Nameethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide
SMILESCC.CC.Cc1cccc(C(=O)N(C)CCCN2CCc3[nH]cnc3C2c2cccc(F)c2)c1
InChIInChI=1S/C24H27FN4O.2C2H6/c1-17-6-3-8-19(14-17)24(30)28(2)11-5-12-29-13-10-21-22(27-16-26-21)23(29)18-7-4-9-20(25)15-18;2*1-2/h3-4,6-9,14-16,23H,5,10-13H2,1-2H3,(H,26,27);2*1-2H3
InChIKeyKYTKMBZIHHFWBK-UHFFFAOYSA-N
XLogP6.02
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide?
The IUPAC name of ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide (CID 90967128) is ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide.
What is the SMILES notation for ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide?
The canonical SMILES for ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide is CC.CC.Cc1cccc(C(=O)N(C)CCCN2CCc3[nH]cnc3C2c2cccc(F)c2)c1.
What is the InChIKey of ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide?
The InChIKey is KYTKMBZIHHFWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O.2C2H6/c1-17-6-3-8-19(14-17)24(30)28(2)11-5-12-29-13-10-21-22(27-16-26-21)23(29)18-7-4-9-20(25)15-18;2*1-2/h3-4,6-9,14-16,23H,5,10-13H2,1-2H3,(H,26,27);2*1-2H3.
What are the key properties of ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide?
ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide has a molecular weight of 466.65 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 90967128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).