N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide

C37H43F3N4O5 — CID 155152922

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)F)C(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C37H43F3N4O5/c1-5-43(27-8-12-48-13-9-27)31-19-26(17-28(24(31)4)33(45)41-20-29-22(2)16-23(3)42-34(29)46)25-6-7-30-32(18-25)44(21-37(38,39)40)35(47)36(30)10-14-49-15-11-36/h6-7,16-19,27H,5,8-15,20-21H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyXDDJIRUDSLXNLW-UHFFFAOYSA-N
MW680.77 g/mol
LogP5.86
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 155152922) has the molecular formula C37H43F3N4O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
PubChem CID155152922
Molecular FormulaC37H43F3N4O5
Molecular Weight680.77 g/mol
Exact Mass680.32
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)F)C(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C37H43F3N4O5/c1-5-43(27-8-12-48-13-9-27)31-19-26(17-28(24(31)4)33(45)41-20-29-22(2)16-23(3)42-34(29)46)25-6-7-30-32(18-25)44(21-37(38,39)40)35(47)36(30)10-14-49-15-11-36/h6-7,16-19,27H,5,8-15,20-21H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyXDDJIRUDSLXNLW-UHFFFAOYSA-N
XLogP5.86
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide (CID 155152922) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)F)C(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?
The InChIKey is XDDJIRUDSLXNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N4O5/c1-5-43(27-8-12-48-13-9-27)31-19-26(17-28(24(31)4)33(45)41-20-29-22(2)16-23(3)42-34(29)46)25-6-7-30-32(18-25)44(21-37(38,39)40)35(47)36(30)10-14-49-15-11-36/h6-7,16-19,27H,5,8-15,20-21H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 680.77 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-oxo-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 155152922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).