ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane

C25H40F3N3O3 — CID 142976803

IUPACethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane
SMILESCC.CCC.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2c(cc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C20H26F3N3O3.C3H8.C2H6/c21-20(22,23)17-10-13-11-26(6-3-16(13)18(27)25-17)19(28)12-1-2-15(9-12)24-14-4-7-29-8-5-14;1-3-2;1-2/h10,12,14-15,24H,1-9,11H2,(H,25,27);3H2,1-2H3;1-2H3
InChIKeyXPMDGCQQPZEWKA-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.66
Rot. Bonds3

About ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane

ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane (PubChem CID 142976803) has the molecular formula C25H40F3N3O3 and a molecular weight of 487.61 g/mol. Its IUPAC name is ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane.

Molecular Properties

Compound Nameethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane
PubChem CID142976803
Molecular FormulaC25H40F3N3O3
Molecular Weight487.61 g/mol
Exact Mass487.30
IUPAC Nameethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane
SMILESCC.CCC.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2c(cc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C20H26F3N3O3.C3H8.C2H6/c21-20(22,23)17-10-13-11-26(6-3-16(13)18(27)25-17)19(28)12-1-2-15(9-12)24-14-4-7-29-8-5-14;1-3-2;1-2/h10,12,14-15,24H,1-9,11H2,(H,25,27);3H2,1-2H3;1-2H3
InChIKeyXPMDGCQQPZEWKA-UHFFFAOYSA-N
XLogP4.66
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane?
The IUPAC name of ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane (CID 142976803) is ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane.
What is the SMILES notation for ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane?
The canonical SMILES for ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane is CC.CCC.O=C(C1CCC(NC2CCOCC2)C1)N1CCc2c(cc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane?
The InChIKey is XPMDGCQQPZEWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.C3H8.C2H6/c21-20(22,23)17-10-13-11-26(6-3-16(13)18(27)25-17)19(28)12-1-2-15(9-12)24-14-4-7-29-8-5-14;1-3-2;1-2/h10,12,14-15,24H,1-9,11H2,(H,25,27);3H2,1-2H3;1-2H3.
What are the key properties of ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane?
ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane has a molecular weight of 487.61 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-3-(trifluoromethyl)-2,5,7,8-tetrahydro-2,6-naphthyridin-1-one;propane is sourced from PubChem (CID 142976803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).