(5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C23H24ClF3N4O3 — CID 135320879

IUPAC(5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)c1
InChIInChI=1S/C23H24ClF3N4O3/c24-17-1-2-19(23(25,26)27)16(9-17)13-30-6-3-22(14-30)4-7-31(8-5-22)21(33)34-18-10-15(20(28)32)11-29-12-18/h1-2,9-12H,3-8,13-14H2,(H2,28,32)
InChIKeyOUYRFFFYMMQJIT-UHFFFAOYSA-N
MW496.92 g/mol
LogP4.34
Rot. Bonds4

About (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

(5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 135320879) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID135320879
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Name(5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)c1
InChIInChI=1S/C23H24ClF3N4O3/c24-17-1-2-19(23(25,26)27)16(9-17)13-30-6-3-22(14-30)4-7-31(8-5-22)21(33)34-18-10-15(20(28)32)11-29-12-18/h1-2,9-12H,3-8,13-14H2,(H2,28,32)
InChIKeyOUYRFFFYMMQJIT-UHFFFAOYSA-N
XLogP4.34
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US11129827, Example 42
CID 135320749
US11129827, Example 3
CID 135320824
US11129827, Example 66
CID 135320894
US11129827, Example 58
CID 139318495
US11129827, Example 85
CID 139318719
US11129827, Example 86
CID 139318760
US11129827, Example 5
CID 135320741
US11129827, Example 36
CID 135320781
US11129827, Example 44
CID 135320751
US11129827, Example 65
CID 135320869
(5-Carbamoyl-3-pyridinyl) 4-[2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 15950910
(5-Carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 135320737

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 135320879) is (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is NC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is OUYRFFFYMMQJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c24-17-1-2-19(23(25,26)27)16(9-17)13-30-6-3-22(14-30)4-7-31(8-5-22)21(33)34-18-10-15(20(28)32)11-29-12-18/h1-2,9-12H,3-8,13-14H2,(H2,28,32).
What are the key properties of (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
(5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 496.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135320879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).