2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

C27H32ClF3N2O4 — CID 154612862

IUPAC2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCCNC(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H32ClF3N2O4/c1-2-32-24(34)22-12-11-21(18-23(22)28)37-17-7-6-8-19-13-15-33(16-14-19)25(35)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-12,18-19,36H,2,6-8,13-17H2,1H3,(H,32,34)/t26-/m1/s1
InChIKeyQHYIMQWLIMRQMU-AREMUKBSSA-N
MW541.01 g/mol
LogP5.33
Rot. Bonds10

About 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 154612862) has the molecular formula C27H32ClF3N2O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
PubChem CID154612862
Molecular FormulaC27H32ClF3N2O4
Molecular Weight541.01 g/mol
Exact Mass540.20
IUPAC Name2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCCNC(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H32ClF3N2O4/c1-2-32-24(34)22-12-11-21(18-23(22)28)37-17-7-6-8-19-13-15-33(16-14-19)25(35)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-12,18-19,36H,2,6-8,13-17H2,1H3,(H,32,34)/t26-/m1/s1
InChIKeyQHYIMQWLIMRQMU-AREMUKBSSA-N
XLogP5.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 155024353
tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate
CID 154612908
2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 134427316
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 155040052
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033
3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol
CID 134434137
2-chloro-N,N-dimethyl-4-[[1-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclopropyl]methoxy]benzamide
CID 134427287
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide
CID 134427271
2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide
CID 142321203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (CID 154612862) is 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is CCNC(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The InChIKey is QHYIMQWLIMRQMU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32ClF3N2O4/c1-2-32-24(34)22-12-11-21(18-23(22)28)37-17-7-6-8-19-13-15-33(16-14-19)25(35)26(36,27(29,30)31)20-9-4-3-5-10-20/h3-5,9-12,18-19,36H,2,6-8,13-17H2,1H3,(H,32,34)/t26-/m1/s1.
What are the key properties of 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 541.01 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 154612862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).