3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid

C23H31F3N2O4 — CID 67519840

IUPAC3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(F)(F)F
InChIInChI=1S/C23H31F3N2O4/c24-23(25,26)19(13-20(29)30)27-21(31)17-12-16-10-6-1-2-7-11-18(16)28(22(17)32)14-15-8-4-3-5-9-15/h12,15,19H,1-11,13-14H2,(H,27,31)(H,29,30)
InChIKeyPPPZJDRQYJTRFC-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.22
Rot. Bonds6

About 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid

3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 67519840) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
PubChem CID67519840
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(F)(F)F
InChIInChI=1S/C23H31F3N2O4/c24-23(25,26)19(13-20(29)30)27-21(31)17-12-16-10-6-1-2-7-11-18(16)28(22(17)32)14-15-8-4-3-5-9-15/h12,15,19H,1-11,13-14H2,(H,27,31)(H,29,30)
InChIKeyPPPZJDRQYJTRFC-UHFFFAOYSA-N
XLogP4.22
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid (CID 67519840) is 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid is O=C(O)CC(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(F)(F)F.
What is the InChIKey of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is PPPZJDRQYJTRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O4/c24-23(25,26)19(13-20(29)30)27-21(31)17-12-16-10-6-1-2-7-11-18(16)28(22(17)32)14-15-8-4-3-5-9-15/h12,15,19H,1-11,13-14H2,(H,27,31)(H,29,30).
What are the key properties of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid?
3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 456.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 67519840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).