(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide

C20H29F3N6O3 — CID 59110144

IUPAC(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide
SMILESO=C(NCCCn1ccnc1)[C@H]1CN(C(=O)C(F)(F)F)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C20H29F3N6O3/c21-20(22,23)18(31)28-11-12-29(19(32)26-15-5-2-1-3-6-15)16(13-28)17(30)25-7-4-9-27-10-8-24-14-27/h8,10,14-16H,1-7,9,11-13H2,(H,25,30)(H,26,32)/t16-/m1/s1
InChIKeyCQYGCABYWZNVEW-MRXNPFEDSA-N
MW458.49 g/mol
LogP1.51
Rot. Bonds6

About (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide

(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide (PubChem CID 59110144) has the molecular formula C20H29F3N6O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide
PubChem CID59110144
Molecular FormulaC20H29F3N6O3
Molecular Weight458.49 g/mol
Exact Mass458.23
IUPAC Name(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide
SMILESO=C(NCCCn1ccnc1)[C@H]1CN(C(=O)C(F)(F)F)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C20H29F3N6O3/c21-20(22,23)18(31)28-11-12-29(19(32)26-15-5-2-1-3-6-15)16(13-28)17(30)25-7-4-9-27-10-8-24-14-27/h8,10,14-16H,1-7,9,11-13H2,(H,25,30)(H,26,32)/t16-/m1/s1
InChIKeyCQYGCABYWZNVEW-MRXNPFEDSA-N
XLogP1.51
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
CID 154532059
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
N-cyclohexyl-4-[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]piperidine-1-carboxamide
CID 95388436
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398
N-cyclohexyl-1-(4-imidazol-1-ylbutyl)imidazol-2-amine
CID 106565971
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
1-cyclohexyl-3-(2-imidazol-1-ylethyl)thiourea
CID 115570774
1-N-cyclopentyl-3-N-(3-pyrazol-1-ylpropyl)piperidine-1,3-dicarboxamide
CID 71984965

Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide?
The IUPAC name of (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide (CID 59110144) is (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide is O=C(NCCCn1ccnc1)[C@H]1CN(C(=O)C(F)(F)F)CCN1C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide?
The InChIKey is CQYGCABYWZNVEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29F3N6O3/c21-20(22,23)18(31)28-11-12-29(19(32)26-15-5-2-1-3-6-15)16(13-28)17(30)25-7-4-9-27-10-8-24-14-27/h8,10,14-16H,1-7,9,11-13H2,(H,25,30)(H,26,32)/t16-/m1/s1.
What are the key properties of (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide?
(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide has a molecular weight of 458.49 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide is sourced from PubChem (CID 59110144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).