N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid

C22H29F3N2O3 — CID 138677638

IUPACN-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC1CCC(N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O.C2HF3O2/c1-14(12-16-6-4-3-5-7-16)19-13-20(19)22-18-10-8-17(9-11-18)21-15(2)23;3-2(4,5)1(6)7/h3-7,12,17-20,22H,8-11,13H2,1-2H3,(H,21,23);(H,6,7)/b14-12+;/t17?,18?,19-,20+;/m0./s1
InChIKeyVLQACUBCPDJBMR-ACNDCKMGSA-N
MW426.48 g/mol
LogP4.15
Rot. Bonds5

About N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 138677638) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID138677638
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC NameN-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC1CCC(N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O.C2HF3O2/c1-14(12-16-6-4-3-5-7-16)19-13-20(19)22-18-10-8-17(9-11-18)21-15(2)23;3-2(4,5)1(6)7/h3-7,12,17-20,22H,8-11,13H2,1-2H3,(H,21,23);(H,6,7)/b14-12+;/t17?,18?,19-,20+;/m0./s1
InChIKeyVLQACUBCPDJBMR-ACNDCKMGSA-N
XLogP4.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid (CID 138677638) is N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NC1CCC(N[C@@H]2C[C@H]2/C(C)=C/c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VLQACUBCPDJBMR-ACNDCKMGSA-N. The full InChI is InChI=1S/C20H28N2O.C2HF3O2/c1-14(12-16-6-4-3-5-7-16)19-13-20(19)22-18-10-8-17(9-11-18)21-15(2)23;3-2(4,5)1(6)7/h3-7,12,17-20,22H,8-11,13H2,1-2H3,(H,21,23);(H,6,7)/b14-12+;/t17?,18?,19-,20+;/m0./s1.
What are the key properties of N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138677638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).