(3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid

C18H21Cl2F3N2O3 — CID 87317991

IUPAC(3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C18H21Cl2F3N2O3/c1-17(2,3)14-13(9-4-5-10(19)11(20)8-9)12(6-7-25(14)16(27)28)24-15(26)18(21,22)23/h4-5,8,12-14H,6-7H2,1-3H3,(H,24,26)(H,27,28)/t12-,13-,14?/m1/s1
InChIKeyIJFJLPJTGMDNRP-ZFXTZCCVSA-N
MW441.28 g/mol
LogP4.92
Rot. Bonds2

About (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid

(3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid (PubChem CID 87317991) has the molecular formula C18H21Cl2F3N2O3 and a molecular weight of 441.28 g/mol. Its IUPAC name is (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
PubChem CID87317991
Molecular FormulaC18H21Cl2F3N2O3
Molecular Weight441.28 g/mol
Exact Mass440.09
IUPAC Name(3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C18H21Cl2F3N2O3/c1-17(2,3)14-13(9-4-5-10(19)11(20)8-9)12(6-7-25(14)16(27)28)24-15(26)18(21,22)23/h4-5,8,12-14H,6-7H2,1-3H3,(H,24,26)(H,27,28)/t12-,13-,14?/m1/s1
InChIKeyIJFJLPJTGMDNRP-ZFXTZCCVSA-N
XLogP4.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526997
(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535846
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[1-(3,4-dichlorophenyl)cyclobutyl]methanone
CID 164633107
2-(3,4-dichlorophenyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 49074781
N-[1-[3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 17777043
N-(2-aminoethyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 22396260
1-[3-(4-Benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676631
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
CID 22942337
[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 23117630
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)acetamide
CID 46243972
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 46243973
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 46243975

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid (CID 87317991) is (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid is CC(C)(C)C1[C@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)C(F)(F)F)CCN1C(=O)O.
What is the InChIKey of (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The InChIKey is IJFJLPJTGMDNRP-ZFXTZCCVSA-N. The full InChI is InChI=1S/C18H21Cl2F3N2O3/c1-17(2,3)14-13(9-4-5-10(19)11(20)8-9)12(6-7-25(14)16(27)28)24-15(26)18(21,22)23/h4-5,8,12-14H,6-7H2,1-3H3,(H,24,26)(H,27,28)/t12-,13-,14?/m1/s1.
What are the key properties of (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
(3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid has a molecular weight of 441.28 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87317991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).