trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid

C22H26F3NO4 — CID 138546254

IUPACtrans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid
SMILESO=C(N[C@@H](C1CCCCC1)C(F)(F)F)C1C(=O)[C@H](CCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C22H26F3NO4/c23-22(24,25)19(14-9-5-2-6-10-14)26-20(28)17-16(21(29)30)15(18(17)27)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-17,19H,2,5-6,9-12H2,(H,26,28)(H,29,30)/t15-,16-,17?,19+/m1/s1
InChIKeyAKFHVFQYPKQYFA-FJBGPRNJSA-N
MW425.45 g/mol
LogP3.76
Rot. Bonds7

About trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid

trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid (PubChem CID 138546254) has the molecular formula C22H26F3NO4 and a molecular weight of 425.45 g/mol. Its IUPAC name is trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid
PubChem CID138546254
Molecular FormulaC22H26F3NO4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Nametrans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid
SMILESO=C(N[C@@H](C1CCCCC1)C(F)(F)F)C1C(=O)[C@H](CCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C22H26F3NO4/c23-22(24,25)19(14-9-5-2-6-10-14)26-20(28)17-16(21(29)30)15(18(17)27)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-17,19H,2,5-6,9-12H2,(H,26,28)(H,29,30)/t15-,16-,17?,19+/m1/s1
InChIKeyAKFHVFQYPKQYFA-FJBGPRNJSA-N
XLogP3.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid
CID 167683663
(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123873233
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
phenyl N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamate
CID 135154221
(1R,5S)-N-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97081865
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-pyridin-4-ylacetamide
CID 122136273
N-(1-cyclohexyl-2,2,2-trifluoroethyl)aniline
CID 11076093
2-phenylethylcyclooctane
CID 54073487
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid (CID 138546254) is trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid is O=C(N[C@@H](C1CCCCC1)C(F)(F)F)C1C(=O)[C@H](CCc2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid?
The InChIKey is AKFHVFQYPKQYFA-FJBGPRNJSA-N. The full InChI is InChI=1S/C22H26F3NO4/c23-22(24,25)19(14-9-5-2-6-10-14)26-20(28)17-16(21(29)30)15(18(17)27)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-17,19H,2,5-6,9-12H2,(H,26,28)(H,29,30)/t15-,16-,17?,19+/m1/s1.
What are the key properties of trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid?
trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 138546254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).