4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid

C21H21F6N3O3 — CID 87069702

IUPAC4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid
SMILESNc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H21F6N3O3/c22-20(23,24)19(21(25,26)27,33-13-14-4-2-1-3-5-14)15-6-7-17(16(28)12-15)29-8-10-30(11-9-29)18(31)32/h1-7,12H,8-11,13,28H2,(H,31,32)
InChIKeyFBPHNXOPKLBPKD-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.61
Rot. Bonds5

About 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid

4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid (PubChem CID 87069702) has the molecular formula C21H21F6N3O3 and a molecular weight of 477.41 g/mol. Its IUPAC name is 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid
PubChem CID87069702
Molecular FormulaC21H21F6N3O3
Molecular Weight477.41 g/mol
Exact Mass477.15
IUPAC Name4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid
SMILESNc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H21F6N3O3/c22-20(23,24)19(21(25,26)27,33-13-14-4-2-1-3-5-14)15-6-7-17(16(28)12-15)29-8-10-30(11-9-29)18(31)32/h1-7,12H,8-11,13,28H2,(H,31,32)
InChIKeyFBPHNXOPKLBPKD-UHFFFAOYSA-N
XLogP4.61
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[2-fluoro-4-(2,2,2-trifluoroethoxymethyl)phenyl]piperazine-1-carboxylate
CID 20785654
Benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 54214549
4-Hydroxy-4-[2-fluoro-4-[[(phenylmethoxy)carbonyl]amino]phenyl]-1-piperidinecarboxylic acid phenylmethyl ester
CID 54284634
tert-Butyl 4-phenyl-4-((3-(2,2,2-trifluoroacetamido)-5-(trifluoromethyl)benzyloxy)methyl)piperidine-1-carboxylate
CID 58993625
Tert-butyl 4-(4-((2-fluoroethoxy)methyl)phenyl)piperazine-1-carboxylate
CID 59470532
4-(4-Amino-2-trifluoromethyl-benzyl)-piperazine-1-carboxylic acid benzyl ester
CID 59864185
benzyl 3-prop-1-ynyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 66582900
2-[4-[[4-(Trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid
CID 67241304
4-[[3-Amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 68706156
4-[4-(2,2,2-Trifluoro-acetylamino)-2-trifluoromethyl-benzyl]-piperazine-1-carboxylic acid benzylester
CID 86625438
tert-butyl (Z)-4-{4-[2-(benzyloxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(prop-1-en-1-yl)phenyl}piperazine-1-carboxylate
CID 86647188
(Z)-1-{4-[2-(benzyloxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(prop-1-en-1-yl)phenyl}piperazine
CID 86647190

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid (CID 87069702) is 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid is Nc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is FBPHNXOPKLBPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O3/c22-20(23,24)19(21(25,26)27,33-13-14-4-2-1-3-5-14)15-6-7-17(16(28)12-15)29-8-10-30(11-9-29)18(31)32/h1-7,12H,8-11,13,28H2,(H,31,32).
What are the key properties of 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid?
4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 477.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87069702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).