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

C23H24ClF3N4O3 — CID 135320824

IUPAC(5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C23H24ClF3N4O3/c24-18-8-15(7-17(10-18)23(25,26)27)13-30-4-1-22(14-30)2-5-31(6-3-22)21(33)34-19-9-16(20(28)32)11-29-12-19/h7-12H,1-6,13-14H2,(H2,28,32)
InChIKeyBZCFDAHRUBSVHQ-UHFFFAOYSA-N
MW496.92 g/mol
LogP4.34
Rot. Bonds4

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

(5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 135320824) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID135320824
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Name(5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C23H24ClF3N4O3/c24-18-8-15(7-17(10-18)23(25,26)27)13-30-4-1-22(14-30)2-5-31(6-3-22)21(33)34-19-9-16(20(28)32)11-29-12-19/h7-12H,1-6,13-14H2,(H2,28,32)
InChIKeyBZCFDAHRUBSVHQ-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

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 135320824) is (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is NC(=O)c1cncc(OC(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is BZCFDAHRUBSVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c24-18-8-15(7-17(10-18)23(25,26)27)13-30-4-1-22(14-30)2-5-31(6-3-22)21(33)34-19-9-16(20(28)32)11-29-12-19/h7-12H,1-6,13-14H2,(H2,28,32).
What are the key properties of (5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
(5-carbamoyl-3-pyridinyl) 2-[[3-chloro-5-(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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135320824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).