2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide

C28H34ClF3N2O4 — CID 134427316

IUPAC2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
SMILESC[C@@H](CCCOc1ccc(C(=O)N(C)C)c(Cl)c1)C1CCN(C(=O)C(O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C28H34ClF3N2O4/c1-19(8-7-17-38-22-11-12-23(24(29)18-22)25(35)33(2)3)20-13-15-34(16-14-20)26(36)27(37,28(30,31)32)21-9-5-4-6-10-21/h4-6,9-12,18-20,37H,7-8,13-17H2,1-3H3/t19-,27?/m0/s1
InChIKeyUEORQGCXKYPLOA-JDEXWRGDSA-N
MW555.04 g/mol
LogP5.53
Rot. Bonds9

About 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide

2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide (PubChem CID 134427316) has the molecular formula C28H34ClF3N2O4 and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
PubChem CID134427316
Molecular FormulaC28H34ClF3N2O4
Molecular Weight555.04 g/mol
Exact Mass554.22
IUPAC Name2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
SMILESC[C@@H](CCCOc1ccc(C(=O)N(C)C)c(Cl)c1)C1CCN(C(=O)C(O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C28H34ClF3N2O4/c1-19(8-7-17-38-22-11-12-23(24(29)18-22)25(35)33(2)3)20-13-15-34(16-14-20)26(36)27(37,28(30,31)32)21-9-5-4-6-10-21/h4-6,9-12,18-20,37H,7-8,13-17H2,1-3H3/t19-,27?/m0/s1
InChIKeyUEORQGCXKYPLOA-JDEXWRGDSA-N
XLogP5.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 55.53
H-Bond Donors ≤ 51
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,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 155040052
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
2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide
CID 134427382
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-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide
CID 134427271
2-chloro-4-[4,4-difluoro-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 134427272
2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 154612862
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
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-[7-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-7-azaspiro[3.5]nonan-3-yl]propoxy]benzamide
CID 134427402
2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 155024353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide (CID 134427316) is 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide is C[C@@H](CCCOc1ccc(C(=O)N(C)C)c(Cl)c1)C1CCN(C(=O)C(O)(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide?
The InChIKey is UEORQGCXKYPLOA-JDEXWRGDSA-N. The full InChI is InChI=1S/C28H34ClF3N2O4/c1-19(8-7-17-38-22-11-12-23(24(29)18-22)25(35)33(2)3)20-13-15-34(16-14-20)26(36)27(37,28(30,31)32)21-9-5-4-6-10-21/h4-6,9-12,18-20,37H,7-8,13-17H2,1-3H3/t19-,27?/m0/s1.
What are the key properties of 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide?
2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide has a molecular weight of 555.04 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide is sourced from PubChem (CID 134427316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).