4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C22H25ClFN3O — CID 53197681

IUPAC4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C22H25ClFN3O/c1-2-27-11-9-22(10-12-27)25-19(15-3-6-17(24)7-4-15)14-20(26-22)18-13-16(23)5-8-21(18)28/h3-8,13,20,26,28H,2,9-12,14H2,1H3
InChIKeyYJAPQRWKRBAUDS-UHFFFAOYSA-N
MW401.91 g/mol
LogP4.52
Rot. Bonds3

About 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 53197681) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID53197681
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C22H25ClFN3O/c1-2-27-11-9-22(10-12-27)25-19(15-3-6-17(24)7-4-15)14-20(26-22)18-13-16(23)5-8-21(18)28/h3-8,13,20,26,28H,2,9-12,14H2,1H3
InChIKeyYJAPQRWKRBAUDS-UHFFFAOYSA-N
XLogP4.52
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-Bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 45489180
4-Chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 6624625
Ethyl 4-(3-chloro-4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 135633587
1-[4-(3-Chloro-4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethanone
CID 135633588
1-[2-(5-Chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 136040645
2-[9-Benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 22426929
1-[4-(5-Chloro-2-hydroxyphenyl)-2-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 49668177
Ethyl 4-(5-chloro-2-hydroxyphenyl)-2-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 53197682
2-[(1-Benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
Ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 136040644
2-[4-(2,5-Difluorophenyl)-9-(propan-2-YL)-1,5,9-triazaspiro[5.5]undec-1-EN-2-YL]phenol
CID 136040656
4-Chloro-2-[6-(3-methoxyphenyl)-2-(propan-2-YL)-2,3,4,5-tetrahydropyrimidin-4-YL]phenol
CID 20970279

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 53197681) is 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is CCN1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cc(Cl)ccc1O)N2.
What is the InChIKey of 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is YJAPQRWKRBAUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-2-27-11-9-22(10-12-27)25-19(15-3-6-17(24)7-4-15)14-20(26-22)18-13-16(23)5-8-21(18)28/h3-8,13,20,26,28H,2,9-12,14H2,1H3.
What are the key properties of 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 401.91 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 53197681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).