4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one

C29H31F3N4O3 — CID 121395030

IUPAC4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CCN(CC(F)(F)F)CC4)cc2C3)[nH]1
InChIInChI=1S/C29H31F3N4O3/c30-29(31,32)18-35-8-6-21(7-9-35)33-22-4-5-26-20(15-22)14-19-2-1-3-24(28(19)39-26)25-16-23(17-27(37)34-25)36-10-12-38-13-11-36/h1-5,15-17,21,33H,6-14,18H2,(H,34,37)
InChIKeyDTEBQVVLXZTYEH-UHFFFAOYSA-N
MW540.59 g/mol
LogP5.01
Rot. Bonds5

About 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one (PubChem CID 121395030) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
PubChem CID121395030
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Name4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CCN(CC(F)(F)F)CC4)cc2C3)[nH]1
InChIInChI=1S/C29H31F3N4O3/c30-29(31,32)18-35-8-6-21(7-9-35)33-22-4-5-26-20(15-22)14-19-2-1-3-24(28(19)39-26)25-16-23(17-27(37)34-25)36-10-12-38-13-11-36/h1-5,15-17,21,33H,6-14,18H2,(H,34,37)
InChIKeyDTEBQVVLXZTYEH-UHFFFAOYSA-N
XLogP5.01
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one (CID 121395030) is 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CCN(CC(F)(F)F)CC4)cc2C3)[nH]1.
What is the InChIKey of 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
The InChIKey is DTEBQVVLXZTYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c30-29(31,32)18-35-8-6-21(7-9-35)33-22-4-5-26-20(15-22)14-19-2-1-3-24(28(19)39-26)25-16-23(17-27(37)34-25)36-10-12-38-13-11-36/h1-5,15-17,21,33H,6-14,18H2,(H,34,37).
What are the key properties of 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one?
4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one has a molecular weight of 540.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6-[7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121395030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).