2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide

C29H36ClF3N2O3 — CID 134427191

IUPAC2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCCc1cccc([C@@H](C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H36ClF3N2O3/c1-4-20-9-7-10-22(18-20)26(29(31,32)33)28(37)35-15-13-21(14-16-35)8-5-6-17-38-23-11-12-24(25(30)19-23)27(36)34(2)3/h7,9-12,18-19,21,26H,4-6,8,13-17H2,1-3H3/t26-/m0/s1
InChIKeyGDDSAOFYGXKEPQ-SANMLTNESA-N
MW553.07 g/mol
LogP6.74
Rot. Bonds10

About 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (PubChem CID 134427191) has the molecular formula C29H36ClF3N2O3 and a molecular weight of 553.07 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
PubChem CID134427191
Molecular FormulaC29H36ClF3N2O3
Molecular Weight553.07 g/mol
Exact Mass552.24
IUPAC Name2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCCc1cccc([C@@H](C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C29H36ClF3N2O3/c1-4-20-9-7-10-22(18-20)26(29(31,32)33)28(37)35-15-13-21(14-16-35)8-5-6-17-38-23-11-12-24(25(30)19-23)27(36)34(2)3/h7,9-12,18-19,21,26H,4-6,8,13-17H2,1-3H3/t26-/m0/s1
InChIKeyGDDSAOFYGXKEPQ-SANMLTNESA-N
XLogP6.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (CID 134427191) is 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is CCc1cccc([C@@H](C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The InChIKey is GDDSAOFYGXKEPQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H36ClF3N2O3/c1-4-20-9-7-10-22(18-20)26(29(31,32)33)28(37)35-15-13-21(14-16-35)8-5-6-17-38-23-11-12-24(25(30)19-23)27(36)34(2)3/h7,9-12,18-19,21,26H,4-6,8,13-17H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide has a molecular weight of 553.07 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 134427191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).