2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H37F2N3O4 — CID 25065835

IUPAC2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCC(=O)N1CCC2(CC1)C(=O)N(CCc1ccc(OC)cc1)C(c1ccc(OC(F)F)cc1)N2C
InChIInChI=1S/C29H37F2N3O4/c1-4-5-6-25(35)33-19-16-29(17-20-33)27(36)34(18-15-21-7-11-23(37-3)12-8-21)26(32(29)2)22-9-13-24(14-10-22)38-28(30)31/h7-14,26,28H,4-6,15-20H2,1-3H3
InChIKeyJXKMRZZWSWTCRW-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.86
Rot. Bonds10

About 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one

2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25065835) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25065835
Molecular FormulaC29H37F2N3O4
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Name2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCC(=O)N1CCC2(CC1)C(=O)N(CCc1ccc(OC)cc1)C(c1ccc(OC(F)F)cc1)N2C
InChIInChI=1S/C29H37F2N3O4/c1-4-5-6-25(35)33-19-16-29(17-20-33)27(36)34(18-15-21-7-11-23(37-3)12-8-21)26(32(29)2)22-9-13-24(14-10-22)38-28(30)31/h7-14,26,28H,4-6,15-20H2,1-3H3
InChIKeyJXKMRZZWSWTCRW-UHFFFAOYSA-N
XLogP4.86
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25065835) is 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCC(=O)N1CCC2(CC1)C(=O)N(CCc1ccc(OC)cc1)C(c1ccc(OC(F)F)cc1)N2C.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JXKMRZZWSWTCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c1-4-5-6-25(35)33-19-16-29(17-20-33)27(36)34(18-15-21-7-11-23(37-3)12-8-21)26(32(29)2)22-9-13-24(14-10-22)38-28(30)31/h7-14,26,28H,4-6,15-20H2,1-3H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one?
2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 529.63 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-8-pentanoyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25065835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).