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

C30H28ClF3N4O3 — CID 3901695

IUPAC2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H28ClF3N4O3/c31-24-9-5-7-22(17-24)27(40)36-14-12-29(13-15-36)28(41)37(20-38(29)25-10-2-1-3-11-25)19-26(39)35-18-21-6-4-8-23(16-21)30(32,33)34/h1-11,16-17H,12-15,18-20H2,(H,35,39)
InChIKeyWAHHITBFUYVOIS-UHFFFAOYSA-N
MW585.03 g/mol
LogP4.96
Rot. Bonds6

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

2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 3901695) has the molecular formula C30H28ClF3N4O3 and a molecular weight of 585.03 g/mol. Its IUPAC name is 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID3901695
Molecular FormulaC30H28ClF3N4O3
Molecular Weight585.03 g/mol
Exact Mass584.18
IUPAC Name2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H28ClF3N4O3/c31-24-9-5-7-22(17-24)27(40)36-14-12-29(13-15-36)28(41)37(20-38(29)25-10-2-1-3-11-25)19-26(39)35-18-21-6-4-8-23(16-21)30(32,33)34/h1-11,16-17H,12-15,18-20H2,(H,35,39)
InChIKeyWAHHITBFUYVOIS-UHFFFAOYSA-N
XLogP4.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.03
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8-(naphthalene-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3614931
2-[8-(3-chloro-2,2-dimethylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3289013
2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
CID 4986448
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3903647
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-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5067912
2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
CID 4199118
N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 5227394
2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide
CID 3608716
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
N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3940727
3-[2-(3-chloroanilino)-2-oxoethyl]-N-(3-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 4296396

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 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) is 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is WAHHITBFUYVOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O3/c31-24-9-5-7-22(17-24)27(40)36-14-12-29(13-15-36)28(41)37(20-38(29)25-10-2-1-3-11-25)19-26(39)35-18-21-6-4-8-23(16-21)30(32,33)34/h1-11,16-17H,12-15,18-20H2,(H,35,39).
What are the key properties of 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 585.03 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 3901695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).