1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid

C22H22Cl2F3NO2 — CID 58374488

IUPAC1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CN3CC(C)(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H22Cl2F3NO2/c1-13-7-15(4-6-18(13)23)17(22(25,26)27)9-14-3-5-19(24)16(8-14)10-28-11-21(2,12-28)20(29)30/h3-8,17H,9-12H2,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeySKOFQQCWYDFNIO-KRWDZBQOSA-N
MW460.32 g/mol
LogP6.10
Rot. Bonds6

About 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid

1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 58374488) has the molecular formula C22H22Cl2F3NO2 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid
PubChem CID58374488
Molecular FormulaC22H22Cl2F3NO2
Molecular Weight460.32 g/mol
Exact Mass459.10
IUPAC Name1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CN3CC(C)(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H22Cl2F3NO2/c1-13-7-15(4-6-18(13)23)17(22(25,26)27)9-14-3-5-19(24)16(8-14)10-28-11-21(2,12-28)20(29)30/h3-8,17H,9-12H2,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeySKOFQQCWYDFNIO-KRWDZBQOSA-N
XLogP6.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid (CID 58374488) is 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid is Cc1cc([C@H](Cc2ccc(Cl)c(CN3CC(C)(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The InChIKey is SKOFQQCWYDFNIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22Cl2F3NO2/c1-13-7-15(4-6-18(13)23)17(22(25,26)27)9-14-3-5-19(24)16(8-14)10-28-11-21(2,12-28)20(29)30/h3-8,17H,9-12H2,1-2H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid?
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 460.32 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 58374488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).