1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C21H25Cl2F3N2O4 — CID 11974546

IUPAC1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CC(CN2CCC(C(=O)O)CC2)=CC[C@@H]1c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24Cl2N2O2.C2HF3O2/c20-14-2-4-15(17(21)10-14)16-3-1-12(9-18(16)22)11-23-7-5-13(6-8-23)19(24)25;3-2(4,5)1(6)7/h1-2,4,10,13,16,18H,3,5-9,11,22H2,(H,24,25);(H,6,7)/t16-,18+;/m1./s1
InChIKeyNAVMEYPNOSOYDR-CLRXKPRGSA-N
MW497.34 g/mol
LogP4.55
Rot. Bonds4

About 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11974546) has the molecular formula C21H25Cl2F3N2O4 and a molecular weight of 497.34 g/mol. Its IUPAC name is 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11974546
Molecular FormulaC21H25Cl2F3N2O4
Molecular Weight497.34 g/mol
Exact Mass496.11
IUPAC Name1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CC(CN2CCC(C(=O)O)CC2)=CC[C@@H]1c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24Cl2N2O2.C2HF3O2/c20-14-2-4-15(17(21)10-14)16-3-1-12(9-18(16)22)11-23-7-5-13(6-8-23)19(24)25;3-2(4,5)1(6)7/h1-2,4,10,13,16,18H,3,5-9,11,22H2,(H,24,25);(H,6,7)/t16-,18+;/m1./s1
InChIKeyNAVMEYPNOSOYDR-CLRXKPRGSA-N
XLogP4.55
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-aminium; 2,2,2-trifluoroacetate
CID 91895871
N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 44536001
1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid
CID 11974547
4-(2,4-Dichlorophenyl)piperidine;2,2,2-trifluoroacetic acid
CID 17984833
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69207233
2-[1-[(2,4-Dichlorophenyl)methyl]-3-(4,4,4-trifluorobutyl)-1,3-diazinan-5-yl]acetic acid
CID 142078741
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 160519472
4-[(2,4-Dichlorophenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 172845854
1-[(3-Chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3314380
1-[(3-Chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3318377
1-[(2-Chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3333894
1-[[2-Chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3397526

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11974546) is 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is N[C@H]1CC(CN2CCC(C(=O)O)CC2)=CC[C@@H]1c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NAVMEYPNOSOYDR-CLRXKPRGSA-N. The full InChI is InChI=1S/C19H24Cl2N2O2.C2HF3O2/c20-14-2-4-15(17(21)10-14)16-3-1-12(9-18(16)22)11-23-7-5-13(6-8-23)19(24)25;3-2(4,5)1(6)7/h1-2,4,10,13,16,18H,3,5-9,11,22H2,(H,24,25);(H,6,7)/t16-,18+;/m1./s1.
What are the key properties of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 497.34 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11974546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).