N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide

C25H31F4N5O3S — CID 44568341

IUPACN-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C25H31F4N5O3S/c1-3-30-24(35)32-11-9-31(10-12-32)20-5-4-6-21(16-20)38(36,37)34-14-13-33(17-18(34)2)23-8-7-19(26)15-22(23)25(27,28)29/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H,30,35)/t18-/m1/s1
InChIKeySKMJMOHWBJTKLC-GOSISDBHSA-N
MW557.61 g/mol
LogP3.60
Rot. Bonds5

About N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide

N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide (PubChem CID 44568341) has the molecular formula C25H31F4N5O3S and a molecular weight of 557.61 g/mol. Its IUPAC name is N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide
PubChem CID44568341
Molecular FormulaC25H31F4N5O3S
Molecular Weight557.61 g/mol
Exact Mass557.21
IUPAC NameN-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C25H31F4N5O3S/c1-3-30-24(35)32-11-9-31(10-12-32)20-5-4-6-21(16-20)38(36,37)34-14-13-33(17-18(34)2)23-8-7-19(26)15-22(23)25(27,28)29/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H,30,35)/t18-/m1/s1
InChIKeySKMJMOHWBJTKLC-GOSISDBHSA-N
XLogP3.60
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide (CID 44568341) is N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide is CCNC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1.
What is the InChIKey of N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide?
The InChIKey is SKMJMOHWBJTKLC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31F4N5O3S/c1-3-30-24(35)32-11-9-31(10-12-32)20-5-4-6-21(16-20)38(36,37)34-14-13-33(17-18(34)2)23-8-7-19(26)15-22(23)25(27,28)29/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H,30,35)/t18-/m1/s1.
What are the key properties of N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide?
N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44568341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).