(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C29H33F5N6O4S — CID 67407922

IUPAC(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc(CN(C)C)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H33F5N6O4S/c1-4-28(30,31)21-7-5-20(6-8-21)15-37-27(41)25-19-39(26-17-35-22(16-36-26)18-38(2)3)13-14-40(25)45(42,43)24-11-9-23(10-12-24)44-29(32,33)34/h5-12,16-17,25H,4,13-15,18-19H2,1-3H3,(H,37,41)/t25-/m1/s1
InChIKeyDRPXBVXBCRSERP-RUZDIDTESA-N
MW656.68 g/mol
LogP4.13
Rot. Bonds11

About (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67407922) has the molecular formula C29H33F5N6O4S and a molecular weight of 656.68 g/mol. Its IUPAC name is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67407922
Molecular FormulaC29H33F5N6O4S
Molecular Weight656.68 g/mol
Exact Mass656.22
IUPAC Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc(CN(C)C)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H33F5N6O4S/c1-4-28(30,31)21-7-5-20(6-8-21)15-37-27(41)25-19-39(26-17-35-22(16-36-26)18-38(2)3)13-14-40(25)45(42,43)24-11-9-23(10-12-24)44-29(32,33)34/h5-12,16-17,25H,4,13-15,18-19H2,1-3H3,(H,37,41)/t25-/m1/s1
InChIKeyDRPXBVXBCRSERP-RUZDIDTESA-N
XLogP4.13
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.68
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67407922) is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc(CN(C)C)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is DRPXBVXBCRSERP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33F5N6O4S/c1-4-28(30,31)21-7-5-20(6-8-21)15-37-27(41)25-19-39(26-17-35-22(16-36-26)18-38(2)3)13-14-40(25)45(42,43)24-11-9-23(10-12-24)44-29(32,33)34/h5-12,16-17,25H,4,13-15,18-19H2,1-3H3,(H,37,41)/t25-/m1/s1.
What are the key properties of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 656.68 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-[(dimethylamino)methyl]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67407922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).