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

C37H45F3N4O4 — CID 155152915

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C37H45F3N4O4/c1-5-44(28-8-12-47-13-9-28)32-19-27(17-29(25(32)4)34(45)41-20-30-23(2)16-24(3)42-35(30)46)26-6-7-31-33(18-26)43(22-37(38,39)40)21-36(31)10-14-48-15-11-36/h6-7,16-19,28H,5,8-15,20-22H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyDQCPVRBEZDNBLL-UHFFFAOYSA-N
MW666.79 g/mol
LogP6.33
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroethyl)spiro[2H-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-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 155152915) has the molecular formula C37H45F3N4O4 and a molecular weight of 666.79 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-[1-(2,2,2-trifluoroethyl)spiro[2H-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-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
PubChem CID155152915
Molecular FormulaC37H45F3N4O4
Molecular Weight666.79 g/mol
Exact Mass666.34
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide
SMILESCCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)F)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C37H45F3N4O4/c1-5-44(28-8-12-47-13-9-28)32-19-27(17-29(25(32)4)34(45)41-20-30-23(2)16-24(3)42-35(30)46)26-6-7-31-33(18-26)43(22-37(38,39)40)21-36(31)10-14-48-15-11-36/h6-7,16-19,28H,5,8-15,20-22H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyDQCPVRBEZDNBLL-UHFFFAOYSA-N
XLogP6.33
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 56.33
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-[1-(2,2,2-trifluoroethyl)spiro[2H-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-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide (CID 155152915) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[1-(2,2,2-trifluoroethyl)spiro[2H-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-[1-(2,2,2-trifluoroethyl)spiro[2H-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-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)N(CC(F)(F)F)CC32CCOCC2)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-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide?
The InChIKey is DQCPVRBEZDNBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N4O4/c1-5-44(28-8-12-47-13-9-28)32-19-27(17-29(25(32)4)34(45)41-20-30-23(2)16-24(3)42-35(30)46)26-6-7-31-33(18-26)43(22-37(38,39)40)21-36(31)10-14-48-15-11-36/h6-7,16-19,28H,5,8-15,20-22H2,1-4H3,(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-[1-(2,2,2-trifluoroethyl)spiro[2H-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-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 666.79 g/mol, XLogP of 6.33, 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-[1-(2,2,2-trifluoroethyl)spiro[2H-indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 155152915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).