phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate

C26H33F2N3O2 — CID 156734398

IUPACphenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(N)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H33F2N3O2/c1-24(2,29)20-8-10-21(11-9-20)25(12-14-26(27,28)15-13-25)31-18-16-30(17-19-31)23(32)33-22-6-4-3-5-7-22/h3-11H,12-19,29H2,1-2H3
InChIKeyIBVJWUHALFPBLT-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.10
Rot. Bonds4

About phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate

phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate (PubChem CID 156734398) has the molecular formula C26H33F2N3O2 and a molecular weight of 457.57 g/mol. Its IUPAC name is phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
PubChem CID156734398
Molecular FormulaC26H33F2N3O2
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Namephenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(N)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H33F2N3O2/c1-24(2,29)20-8-10-21(11-9-20)25(12-14-26(27,28)15-13-25)31-18-16-30(17-19-31)23(32)33-22-6-4-3-5-7-22/h3-11H,12-19,29H2,1-2H3
InChIKeyIBVJWUHALFPBLT-UHFFFAOYSA-N
XLogP5.10
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734372
phenyl 4-[1-[4-[(1R)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734461
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
CID 155710396
CID 155710396
phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate
CID 156734430
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784
tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate
CID 167242406
tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 67354921
methyl 4-(1-methyl-4-phenylpiperidin-4-yl)piperazine-1-carboxylate
CID 110409495
sulfuryl dichloride;2,2,2-trifluoro-1-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethanone
CID 174240121
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate (CID 156734398) is phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate is CC(C)(N)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCC(F)(F)CC2)cc1.
What is the InChIKey of phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
The InChIKey is IBVJWUHALFPBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O2/c1-24(2,29)20-8-10-21(11-9-20)25(12-14-26(27,28)15-13-25)31-18-16-30(17-19-31)23(32)33-22-6-4-3-5-7-22/h3-11H,12-19,29H2,1-2H3.
What are the key properties of phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 156734398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).