8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C24H25ClF3N3O3 — CID 122185390

IUPAC8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C24H25ClF3N3O3/c1-2-30-21(33)23(9-11-29(12-10-23)15-17-13-19(25)7-8-20(17)32)31(22(30)34)14-16-3-5-18(6-4-16)24(26,27)28/h3-8,13,32H,2,9-12,14-15H2,1H3
InChIKeyFLXSQAULKPOSMK-UHFFFAOYSA-N
MW495.93 g/mol
LogP4.88
Rot. Bonds5

About 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185390) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185390
Molecular FormulaC24H25ClF3N3O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C24H25ClF3N3O3/c1-2-30-21(33)23(9-11-29(12-10-23)15-17-13-19(25)7-8-20(17)32)31(22(30)34)14-16-3-5-18(6-4-16)24(26,27)28/h3-8,13,32H,2,9-12,14-15H2,1H3
InChIKeyFLXSQAULKPOSMK-UHFFFAOYSA-N
XLogP4.88
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185390) is 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O.
What is the InChIKey of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is FLXSQAULKPOSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c1-2-30-21(33)23(9-11-29(12-10-23)15-17-13-19(25)7-8-20(17)32)31(22(30)34)14-16-3-5-18(6-4-16)24(26,27)28/h3-8,13,32H,2,9-12,14-15H2,1H3.
What are the key properties of 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 495.93 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).