2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

C29H34ClF3N2O4 — CID 134427210

IUPAC2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCN(C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl)C1COC1
InChIInChI=1S/C29H34ClF3N2O4/c1-34(22-18-38-19-22)27(36)24-11-10-23(17-25(24)30)39-16-6-5-7-20-12-14-35(15-13-20)28(37)26(29(31,32)33)21-8-3-2-4-9-21/h2-4,8-11,17,20,22,26H,5-7,12-16,18-19H2,1H3/t26-/m0/s1
InChIKeyNTYFWRYEHPDEJZ-SANMLTNESA-N
MW567.05 g/mol
LogP5.94
Rot. Bonds10

About 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 134427210) has the molecular formula C29H34ClF3N2O4 and a molecular weight of 567.05 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
PubChem CID134427210
Molecular FormulaC29H34ClF3N2O4
Molecular Weight567.05 g/mol
Exact Mass566.22
IUPAC Name2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCN(C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl)C1COC1
InChIInChI=1S/C29H34ClF3N2O4/c1-34(22-18-38-19-22)27(36)24-11-10-23(17-25(24)30)39-16-6-5-7-20-12-14-35(15-13-20)28(37)26(29(31,32)33)21-8-3-2-4-9-21/h2-4,8-11,17,20,22,26H,5-7,12-16,18-19H2,1H3/t26-/m0/s1
InChIKeyNTYFWRYEHPDEJZ-SANMLTNESA-N
XLogP5.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (CID 134427210) is 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is CN(C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl)C1COC1.
What is the InChIKey of 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The InChIKey is NTYFWRYEHPDEJZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H34ClF3N2O4/c1-34(22-18-38-19-22)27(36)24-11-10-23(17-25(24)30)39-16-6-5-7-20-12-14-35(15-13-20)28(37)26(29(31,32)33)21-8-3-2-4-9-21/h2-4,8-11,17,20,22,26H,5-7,12-16,18-19H2,1H3/t26-/m0/s1.
What are the key properties of 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 567.05 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(oxetan-3-yl)-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134427210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).