(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone

C28H26ClF3N2O2 — CID 69426187

IUPAC(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccccc1Oc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C28H26ClF3N2O2/c29-23-10-8-20(9-11-23)26(35)34-14-12-27(13-15-34)18-33(19-27)17-21-4-1-2-7-25(21)36-24-6-3-5-22(16-24)28(30,31)32/h1-11,16H,12-15,17-19H2
InChIKeyFUNNUOZFKZTROI-UHFFFAOYSA-N
MW514.98 g/mol
LogP6.89
Rot. Bonds5

About (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone

(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone (PubChem CID 69426187) has the molecular formula C28H26ClF3N2O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
PubChem CID69426187
Molecular FormulaC28H26ClF3N2O2
Molecular Weight514.98 g/mol
Exact Mass514.16
IUPAC Name(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccccc1Oc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C28H26ClF3N2O2/c29-23-10-8-20(9-11-23)26(35)34-14-12-27(13-15-34)18-33(19-27)17-21-4-1-2-7-25(21)36-24-6-3-5-22(16-24)28(30,31)32/h1-11,16H,12-15,17-19H2
InChIKeyFUNNUOZFKZTROI-UHFFFAOYSA-N
XLogP6.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[7-[(2-phenoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 69432700
(4-chlorophenyl)-[8-[[2-(4-fluorophenoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69426372
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
2-[5-chloro-2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]-3-[2-[9-[(2-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]butanedioic acid
CID 91441558
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 87834411
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
[2-[3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 3700252
(4-tert-butylphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 69429929
(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69437335
[5-(trifluoromethyl)-3-pyridinyl] 2-[[4-(4-chlorophenoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 135320760
[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439077

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone (CID 69426187) is (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccccc1Oc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is FUNNUOZFKZTROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O2/c29-23-10-8-20(9-11-23)26(35)34-14-12-27(13-15-34)18-33(19-27)17-21-4-1-2-7-25(21)36-24-6-3-5-22(16-24)28(30,31)32/h1-11,16H,12-15,17-19H2.
What are the key properties of (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
(4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 514.98 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-[[2-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 69426187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).