4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid

C24H33F3N4O5 — CID 123226146

IUPAC4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCN(C(=O)O)CC3)c2)CC1
InChIInChI=1S/C24H33F3N4O5/c1-23(2,3)36-20(32)18-6-5-17(29-13-11-28(4)12-14-29)15-19(18)31(21(33)24(25,26)27)16-7-9-30(10-8-16)22(34)35/h5-6,15-16H,7-14H2,1-4H3,(H,34,35)
InChIKeyQHUKMZUCCHGHEO-UHFFFAOYSA-N
MW514.55 g/mol
LogP3.43
Rot. Bonds4

About 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid

4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid (PubChem CID 123226146) has the molecular formula C24H33F3N4O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid
PubChem CID123226146
Molecular FormulaC24H33F3N4O5
Molecular Weight514.55 g/mol
Exact Mass514.24
IUPAC Name4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCN(C(=O)O)CC3)c2)CC1
InChIInChI=1S/C24H33F3N4O5/c1-23(2,3)36-20(32)18-6-5-17(29-13-11-28(4)12-14-29)15-19(18)31(21(33)24(25,26)27)16-7-9-30(10-8-16)22(34)35/h5-6,15-16H,7-14H2,1-4H3,(H,34,35)
InChIKeyQHUKMZUCCHGHEO-UHFFFAOYSA-N
XLogP3.43
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 153489957
tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
CID 174754040
4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 87536518
4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride
CID 153489978
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
CID 86659258
tert-butyl 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 87130309
tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate
CID 167435805
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
tert-butyl 5-[(3-chloro-5-fluorophenyl)methoxy]-3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]indazole-1-carboxylate
CID 87229467
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036
N-[5-[(3,5-difluorophenyl)-difluoromethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 175413553

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid (CID 123226146) is 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid is CN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N(C(=O)C(F)(F)F)C3CCN(C(=O)O)CC3)c2)CC1.
What is the InChIKey of 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid?
The InChIKey is QHUKMZUCCHGHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O5/c1-23(2,3)36-20(32)18-6-5-17(29-13-11-28(4)12-14-29)15-19(18)31(21(33)24(25,26)27)16-7-9-30(10-8-16)22(34)35/h5-6,15-16H,7-14H2,1-4H3,(H,34,35).
What are the key properties of 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid?
4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid has a molecular weight of 514.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 123226146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).