2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C27H29F4N5O3S — CID 58873716

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H29F4N5O3S/c1-18(19-8-10-23(22(28)16-19)34-40(2,38)39)26(37)32-17-20-9-11-24(27(29,30)31)33-25(20)36-14-12-35(13-15-36)21-6-4-3-5-7-21/h3-11,16,18,34H,12-15,17H2,1-2H3,(H,32,37)
InChIKeyVMGFEHAHCAZMLB-UHFFFAOYSA-N
MW579.62 g/mol
LogP4.36
Rot. Bonds8

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873716) has the molecular formula C27H29F4N5O3S and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873716
Molecular FormulaC27H29F4N5O3S
Molecular Weight579.62 g/mol
Exact Mass579.19
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H29F4N5O3S/c1-18(19-8-10-23(22(28)16-19)34-40(2,38)39)26(37)32-17-20-9-11-24(27(29,30)31)33-25(20)36-14-12-35(13-15-36)21-6-4-3-5-7-21/h3-11,16,18,34H,12-15,17H2,1-2H3,(H,32,37)
InChIKeyVMGFEHAHCAZMLB-UHFFFAOYSA-N
XLogP4.36
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873716) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is VMGFEHAHCAZMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O3S/c1-18(19-8-10-23(22(28)16-19)34-40(2,38)39)26(37)32-17-20-9-11-24(27(29,30)31)33-25(20)36-14-12-35(13-15-36)21-6-4-3-5-7-21/h3-11,16,18,34H,12-15,17H2,1-2H3,(H,32,37).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 579.62 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).