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

C30H37F2N3O4 — CID 25065836

IUPAC8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(=O)C4CCCC4)CC3)N(C)C2c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C30H37F2N3O4/c1-33-26(22-9-13-25(14-10-22)39-29(31)32)35(18-15-21-7-11-24(38-2)12-8-21)28(37)30(33)16-19-34(20-17-30)27(36)23-5-3-4-6-23/h7-14,23,26,29H,3-6,15-20H2,1-2H3
InChIKeyKSLJQOMEPMFORL-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.86
Rot. Bonds8

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

8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25065836) has the molecular formula C30H37F2N3O4 and a molecular weight of 541.64 g/mol. Its IUPAC name is 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25065836
Molecular FormulaC30H37F2N3O4
Molecular Weight541.64 g/mol
Exact Mass541.28
IUPAC Name8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(=O)C4CCCC4)CC3)N(C)C2c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C30H37F2N3O4/c1-33-26(22-9-13-25(14-10-22)39-29(31)32)35(18-15-21-7-11-24(38-2)12-8-21)28(37)30(33)16-19-34(20-17-30)27(36)23-5-3-4-6-23/h7-14,23,26,29H,3-6,15-20H2,1-2H3
InChIKeyKSLJQOMEPMFORL-UHFFFAOYSA-N
XLogP4.86
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25065836) is 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(CCN2C(=O)C3(CCN(C(=O)C4CCCC4)CC3)N(C)C2c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KSLJQOMEPMFORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O4/c1-33-26(22-9-13-25(14-10-22)39-29(31)32)35(18-15-21-7-11-24(38-2)12-8-21)28(37)30(33)16-19-34(20-17-30)27(36)23-5-3-4-6-23/h7-14,23,26,29H,3-6,15-20H2,1-2H3.
What are the key properties of 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 541.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25065836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).