2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H25ClF4N4O2 — CID 134540480

IUPAC2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CN(c2cc(F)cc(Cl)c2)C2(CCN(Cc3ccccc3)CC2)C1=O)NCC(F)(F)F
InChIInChI=1S/C24H25ClF4N4O2/c25-18-10-19(26)12-20(11-18)33-16-32(14-21(34)30-15-24(27,28)29)22(35)23(33)6-8-31(9-7-23)13-17-4-2-1-3-5-17/h1-5,10-12H,6-9,13-16H2,(H,30,34)
InChIKeyZMKSLTNRRSSYFH-UHFFFAOYSA-N
MW512.94 g/mol
LogP3.80
Rot. Bonds6

About 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 134540480) has the molecular formula C24H25ClF4N4O2 and a molecular weight of 512.94 g/mol. Its IUPAC name is 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID134540480
Molecular FormulaC24H25ClF4N4O2
Molecular Weight512.94 g/mol
Exact Mass512.16
IUPAC Name2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CN(c2cc(F)cc(Cl)c2)C2(CCN(Cc3ccccc3)CC2)C1=O)NCC(F)(F)F
InChIInChI=1S/C24H25ClF4N4O2/c25-18-10-19(26)12-20(11-18)33-16-32(14-21(34)30-15-24(27,28)29)22(35)23(33)6-8-31(9-7-23)13-17-4-2-1-3-5-17/h1-5,10-12H,6-9,13-16H2,(H,30,34)
InChIKeyZMKSLTNRRSSYFH-UHFFFAOYSA-N
XLogP3.80
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 134540480) is 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CN(c2cc(F)cc(Cl)c2)C2(CCN(Cc3ccccc3)CC2)C1=O)NCC(F)(F)F.
What is the InChIKey of 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZMKSLTNRRSSYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N4O2/c25-18-10-19(26)12-20(11-18)33-16-32(14-21(34)30-15-24(27,28)29)22(35)23(33)6-8-31(9-7-23)13-17-4-2-1-3-5-17/h1-5,10-12H,6-9,13-16H2,(H,30,34).
What are the key properties of 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 512.94 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 134540480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).