(2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine

C21H27F2N3O2S — CID 118883568

IUPAC(2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
SMILESCC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1ccc(C(C)(F)F)cn1
InChIInChI=1S/C21H27F2N3O2S/c1-15(2)19-14-25(17-6-5-7-18(12-17)29(4,27)28)10-11-26(19)20-9-8-16(13-24-20)21(3,22)23/h5-9,12-13,15,19H,10-11,14H2,1-4H3/t19-/m0/s1
InChIKeyPFKXVMUDIKLGOG-IBGZPJMESA-N
MW423.53 g/mol
LogP3.95
Rot. Bonds5

About (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine

(2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine (PubChem CID 118883568) has the molecular formula C21H27F2N3O2S and a molecular weight of 423.53 g/mol. Its IUPAC name is (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name(2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
PubChem CID118883568
Molecular FormulaC21H27F2N3O2S
Molecular Weight423.53 g/mol
Exact Mass423.18
IUPAC Name(2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
SMILESCC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1ccc(C(C)(F)F)cn1
InChIInChI=1S/C21H27F2N3O2S/c1-15(2)19-14-25(17-6-5-7-18(12-17)29(4,27)28)10-11-26(19)20-9-8-16(13-24-20)21(3,22)23/h5-9,12-13,15,19H,10-11,14H2,1-4H3/t19-/m0/s1
InChIKeyPFKXVMUDIKLGOG-IBGZPJMESA-N
XLogP3.95
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
The IUPAC name of (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine (CID 118883568) is (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine.
What is the SMILES notation for (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
The canonical SMILES for (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine is CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1ccc(C(C)(F)F)cn1.
What is the InChIKey of (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
The InChIKey is PFKXVMUDIKLGOG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27F2N3O2S/c1-15(2)19-14-25(17-6-5-7-18(12-17)29(4,27)28)10-11-26(19)20-9-8-16(13-24-20)21(3,22)23/h5-9,12-13,15,19H,10-11,14H2,1-4H3/t19-/m0/s1.
What are the key properties of (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
(2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine has a molecular weight of 423.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine is sourced from PubChem (CID 118883568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).