[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid

C22H27F3N2O3 — CID 135351295

IUPAC[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCC(NC(=O)O)CC1
InChIInChI=1S/C22H27F3N2O3/c1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)27(20(28)22(23,24)25)17-10-8-16(9-11-17)26-21(29)30/h3-7,12,16-19,26H,2,8-11,13H2,1H3,(H,29,30)/b15-12+/t16?,17?,18-,19+/m0/s1
InChIKeyGZSISLJVSFKUBS-ZAIAJBJUSA-N
MW424.46 g/mol
LogP4.84
Rot. Bonds6

About [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid

[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid (PubChem CID 135351295) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid
PubChem CID135351295
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Name[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCC(NC(=O)O)CC1
InChIInChI=1S/C22H27F3N2O3/c1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)27(20(28)22(23,24)25)17-10-8-16(9-11-17)26-21(29)30/h3-7,12,16-19,26H,2,8-11,13H2,1H3,(H,29,30)/b15-12+/t16?,17?,18-,19+/m0/s1
InChIKeyGZSISLJVSFKUBS-ZAIAJBJUSA-N
XLogP4.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid (CID 135351295) is [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCC(NC(=O)O)CC1.
What is the InChIKey of [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid?
The InChIKey is GZSISLJVSFKUBS-ZAIAJBJUSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)27(20(28)22(23,24)25)17-10-8-16(9-11-17)26-21(29)30/h3-7,12,16-19,26H,2,8-11,13H2,1H3,(H,29,30)/b15-12+/t16?,17?,18-,19+/m0/s1.
What are the key properties of [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid?
[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid has a molecular weight of 424.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 135351295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).