N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

C25H29ClF3N3O — CID 52948640

IUPACN-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCC3(CCNC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H29ClF3N3O/c1-23(2,17-4-3-5-18(14-17)25(27,28)29)22(33)31-19-6-7-21(20(26)15-19)32-12-9-24(10-13-32)8-11-30-16-24/h3-7,14-15,30H,8-13,16H2,1-2H3,(H,31,33)
InChIKeyDFVGQYLEUTYQBV-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.86
Rot. Bonds4

About N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 52948640) has the molecular formula C25H29ClF3N3O and a molecular weight of 479.97 g/mol. Its IUPAC name is N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID52948640
Molecular FormulaC25H29ClF3N3O
Molecular Weight479.97 g/mol
Exact Mass479.20
IUPAC NameN-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCC3(CCNC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H29ClF3N3O/c1-23(2,17-4-3-5-18(14-17)25(27,28)29)22(33)31-19-6-7-21(20(26)15-19)32-12-9-24(10-13-32)8-11-30-16-24/h3-7,14-15,30H,8-13,16H2,1-2H3,(H,31,33)
InChIKeyDFVGQYLEUTYQBV-UHFFFAOYSA-N
XLogP5.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide (CID 52948640) is N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(N2CCC3(CCNC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DFVGQYLEUTYQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O/c1-23(2,17-4-3-5-18(14-17)25(27,28)29)22(33)31-19-6-7-21(20(26)15-19)32-12-9-24(10-13-32)8-11-30-16-24/h3-7,14-15,30H,8-13,16H2,1-2H3,(H,31,33).
What are the key properties of N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 479.97 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2,8-diazaspiro[4.5]decan-8-yl)phenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 52948640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).