3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate

C24H33F3N2O4 — CID 59718751

IUPAC3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCCC(F)(F)F
InChIInChI=1S/C24H33F3N2O4/c25-24(26,27)12-13-33-21(30)15-28-22(31)19-14-18-10-6-1-2-7-11-20(18)29(23(19)32)16-17-8-4-3-5-9-17/h14,17H,1-13,15-16H2,(H,28,31)
InChIKeyYWGIBDOCOMOPKF-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.31
Rot. Bonds7

About 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate

3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (PubChem CID 59718751) has the molecular formula C24H33F3N2O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
PubChem CID59718751
Molecular FormulaC24H33F3N2O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCCC(F)(F)F
InChIInChI=1S/C24H33F3N2O4/c25-24(26,27)12-13-33-21(30)15-28-22(31)19-14-18-10-6-1-2-7-11-20(18)29(23(19)32)16-17-8-4-3-5-9-17/h14,17H,1-13,15-16H2,(H,28,31)
InChIKeyYWGIBDOCOMOPKF-UHFFFAOYSA-N
XLogP4.31
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (CID 59718751) is 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is O=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is YWGIBDOCOMOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O4/c25-24(26,27)12-13-33-21(30)15-28-22(31)19-14-18-10-6-1-2-7-11-20(18)29(23(19)32)16-17-8-4-3-5-9-17/h14,17H,1-13,15-16H2,(H,28,31).
What are the key properties of 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 470.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 59718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).