2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)

C25H32F6N2O6 — CID 122641076

IUPAC2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.2C2HF3O2/c1-2-16(12-15-6-4-3-5-7-15)19-13-20(19)23-18-10-8-17(9-11-18)22-14-21(24)25;2*3-2(4,5)1(6)7/h3-7,12,17-20,22-23H,2,8-11,13-14H2,1H3,(H,24,25);2*(H,6,7)/b16-12+;;/t17?,18?,19-,20+;;/m0../s1
InChIKeyBCJIKHXSZIBLIL-UEKMNNSZSA-N
MW570.53 g/mol
LogP4.71
Rot. Bonds8

About 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122641076) has the molecular formula C25H32F6N2O6 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID122641076
Molecular FormulaC25H32F6N2O6
Molecular Weight570.53 g/mol
Exact Mass570.22
IUPAC Name2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.2C2HF3O2/c1-2-16(12-15-6-4-3-5-7-15)19-13-20(19)23-18-10-8-17(9-11-18)22-14-21(24)25;2*3-2(4,5)1(6)7/h3-7,12,17-20,22-23H,2,8-11,13-14H2,1H3,(H,24,25);2*(H,6,7)/b16-12+;;/t17?,18?,19-,20+;;/m0../s1
InChIKeyBCJIKHXSZIBLIL-UEKMNNSZSA-N
XLogP4.71
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 122640998
3-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 156019497
2-[[3-Phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid
CID 21019856
2-[[4-(4-Fluorophenyl)cyclohexyl]amino]acetic acid
CID 21090442
2-[[4-[4-(Trifluoromethyl)phenyl]cyclohexyl]amino]acetic acid
CID 21090443
1-Fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 69165668
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 87727902
1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 122640930
2,2-dimethyl-3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640956
N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 122640975
N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 122640979
3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 122641076) is 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BCJIKHXSZIBLIL-UEKMNNSZSA-N. The full InChI is InChI=1S/C21H30N2O2.2C2HF3O2/c1-2-16(12-15-6-4-3-5-7-15)19-13-20(19)23-18-10-8-17(9-11-18)22-14-21(24)25;2*3-2(4,5)1(6)7/h3-7,12,17-20,22-23H,2,8-11,13-14H2,1H3,(H,24,25);2*(H,6,7)/b16-12+;;/t17?,18?,19-,20+;;/m0../s1.
What are the key properties of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122641076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).