N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide

C29H27Cl2F3N2O2 — CID 57094766

IUPACN-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](N(CCc2ccccc2)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C29H27Cl2F3N2O2/c30-23-16-22(17-24(31)18-23)27(37)35-14-12-25(19-26(35)15-21-9-5-2-6-10-21)36(28(38)29(32,33)34)13-11-20-7-3-1-4-8-20/h1-10,16-18,25-26H,11-15,19H2/t25-,26+/m0/s1
InChIKeyYFWUMAOWHWVSOC-IZZNHLLZSA-N
MW563.45 g/mol
LogP6.84
Rot. Bonds7

About N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide

N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide (PubChem CID 57094766) has the molecular formula C29H27Cl2F3N2O2 and a molecular weight of 563.45 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide
PubChem CID57094766
Molecular FormulaC29H27Cl2F3N2O2
Molecular Weight563.45 g/mol
Exact Mass562.14
IUPAC NameN-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](N(CCc2ccccc2)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C29H27Cl2F3N2O2/c30-23-16-22(17-24(31)18-23)27(37)35-14-12-25(19-26(35)15-21-9-5-2-6-10-21)36(28(38)29(32,33)34)13-11-20-7-3-1-4-8-20/h1-10,16-18,25-26H,11-15,19H2/t25-,26+/m0/s1
InChIKeyYFWUMAOWHWVSOC-IZZNHLLZSA-N
XLogP6.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
CID 56976894
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851591
[(2R,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851576
N-cyclohexyl-2,2,2-trifluoro-N-(2-phenylethyl)acetamide
CID 563302
1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea
CID 57238379
[(2S,4S)-2-benzyl-4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851598
N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 54003797
1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone
CID 56989146
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[2-[[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamic acid
CID 18391065
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57053086
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
CID 142881678

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide (CID 57094766) is N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide is O=C(c1cc(Cl)cc(Cl)c1)N1CC[C@H](N(CCc2ccccc2)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide?
The InChIKey is YFWUMAOWHWVSOC-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O2/c30-23-16-22(17-24(31)18-23)27(37)35-14-12-25(19-26(35)15-21-9-5-2-6-10-21)36(28(38)29(32,33)34)13-11-20-7-3-1-4-8-20/h1-10,16-18,25-26H,11-15,19H2/t25-,26+/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide?
N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide has a molecular weight of 563.45 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 57094766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).