phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate

C25H31F2N3O2 — CID 156734372

IUPACphenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
SMILESC[C@H](N)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-19(28)20-7-9-21(10-8-20)24(11-13-25(26,27)14-12-24)30-17-15-29(16-18-30)23(31)32-22-5-3-2-4-6-22/h2-10,19H,11-18,28H2,1H3/t19-/m0/s1
InChIKeyWSSDDXAFZUXMPK-IBGZPJMESA-N
MW443.54 g/mol
LogP4.93
Rot. Bonds4

About phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate

phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate (PubChem CID 156734372) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
PubChem CID156734372
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Namephenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
SMILESC[C@H](N)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-19(28)20-7-9-21(10-8-20)24(11-13-25(26,27)14-12-24)30-17-15-29(16-18-30)23(31)32-22-5-3-2-4-6-22/h2-10,19H,11-18,28H2,1H3/t19-/m0/s1
InChIKeyWSSDDXAFZUXMPK-IBGZPJMESA-N
XLogP4.93
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate (CID 156734372) is phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate is C[C@H](N)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCC(F)(F)CC2)cc1.
What is the InChIKey of phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
The InChIKey is WSSDDXAFZUXMPK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-19(28)20-7-9-21(10-8-20)24(11-13-25(26,27)14-12-24)30-17-15-29(16-18-30)23(31)32-22-5-3-2-4-6-22/h2-10,19H,11-18,28H2,1H3/t19-/m0/s1.
What are the key properties of phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate?
phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 4.93, 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-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 156734372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).