2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid

C24H28ClF3N2O2S — CID 143445689

IUPAC2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid
SMILESCc1ccc(SN2C(C)CCN(Cc3ccc(C(F)(F)F)c(Cl)c3)CC2C)cc1CC(=O)O
InChIInChI=1S/C24H28ClF3N2O2S/c1-15-4-6-20(11-19(15)12-23(31)32)33-30-16(2)8-9-29(13-17(30)3)14-18-5-7-21(22(25)10-18)24(26,27)28/h4-7,10-11,16-17H,8-9,12-14H2,1-3H3,(H,31,32)
InChIKeyFPYMJJTYOFFJRZ-UHFFFAOYSA-N
MW501.01 g/mol
LogP6.29
Rot. Bonds6

About 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid

2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid (PubChem CID 143445689) has the molecular formula C24H28ClF3N2O2S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid
PubChem CID143445689
Molecular FormulaC24H28ClF3N2O2S
Molecular Weight501.01 g/mol
Exact Mass500.15
IUPAC Name2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid
SMILESCc1ccc(SN2C(C)CCN(Cc3ccc(C(F)(F)F)c(Cl)c3)CC2C)cc1CC(=O)O
InChIInChI=1S/C24H28ClF3N2O2S/c1-15-4-6-20(11-19(15)12-23(31)32)33-30-16(2)8-9-29(13-17(30)3)14-18-5-7-21(22(25)10-18)24(26,27)28/h4-7,10-11,16-17H,8-9,12-14H2,1-3H3,(H,31,32)
InChIKeyFPYMJJTYOFFJRZ-UHFFFAOYSA-N
XLogP6.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
2-[5-[4-[(3,4-dichlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 68963143
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043079
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
2-[4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 105346215
2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 105346018
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
tert-butyl N-[[(2S)-4-[(3-chloro-4-methylphenyl)methyl]morpholin-2-yl]methyl]carbamate;ethane
CID 143612680
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid (CID 143445689) is 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid is Cc1ccc(SN2C(C)CCN(Cc3ccc(C(F)(F)F)c(Cl)c3)CC2C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid?
The InChIKey is FPYMJJTYOFFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2O2S/c1-15-4-6-20(11-19(15)12-23(31)32)33-30-16(2)8-9-29(13-17(30)3)14-18-5-7-21(22(25)10-18)24(26,27)28/h4-7,10-11,16-17H,8-9,12-14H2,1-3H3,(H,31,32).
What are the key properties of 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid?
2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid has a molecular weight of 501.01 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-2,7-dimethyl-1,4-diazepan-1-yl]sulfanyl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 143445689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).