2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide

C29H36FN5O3 — CID 3654788

IUPAC2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccc(F)c4)CC3)C2=O)CC1
InChIInChI=1S/C29H36FN5O3/c1-31-15-11-24(12-16-31)32(2)26(36)20-34-21-35(25-9-4-3-5-10-25)29(28(34)38)13-17-33(18-14-29)27(37)22-7-6-8-23(30)19-22/h3-10,19,24H,11-18,20-21H2,1-2H3
InChIKeyRTKLKSIVMDKNKT-UHFFFAOYSA-N
MW521.64 g/mol
LogP2.66
Rot. Bonds5

About 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide

2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 3654788) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID3654788
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccc(F)c4)CC3)C2=O)CC1
InChIInChI=1S/C29H36FN5O3/c1-31-15-11-24(12-16-31)32(2)26(36)20-34-21-35(25-9-4-3-5-10-25)29(28(34)38)13-17-33(18-14-29)27(37)22-7-6-8-23(30)19-22/h3-10,19,24H,11-18,20-21H2,1-2H3
InChIKeyRTKLKSIVMDKNKT-UHFFFAOYSA-N
XLogP2.66
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 42771938
N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 3431759
2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 5194401
2-[8-(3,5-difluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-ethoxypropyl)acetamide
CID 42778590
N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4089757
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3903647
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4586399
2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
CID 4986448
N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4258349
2-[8-(4-ethylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3531538
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3901695
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18401628

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (CID 3654788) is 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is CN1CCC(N(C)C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccc(F)c4)CC3)C2=O)CC1.
What is the InChIKey of 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is RTKLKSIVMDKNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-31-15-11-24(12-16-31)32(2)26(36)20-34-21-35(25-9-4-3-5-10-25)29(28(34)38)13-17-33(18-14-29)27(37)22-7-6-8-23(30)19-22/h3-10,19,24H,11-18,20-21H2,1-2H3.
What are the key properties of 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 521.64 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 3654788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).