2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C29H32F4N4O3S — CID 89454916

IUPAC2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(C(N)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H32F4N4O3S/c1-18(21-8-10-23(24(30)16-21)26(34)41(2,39)40)28(38)35-17-22-9-11-25(29(31,32)33)36-27(22)37-14-12-20(13-15-37)19-6-4-3-5-7-19/h3-11,16,18,20,26H,12-15,17,34H2,1-2H3,(H,35,38)
InChIKeyNRLRBGLSEQAPIM-UHFFFAOYSA-N
MW592.66 g/mol
LogP5.05
Rot. Bonds8

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89454916) has the molecular formula C29H32F4N4O3S and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID89454916
Molecular FormulaC29H32F4N4O3S
Molecular Weight592.66 g/mol
Exact Mass592.21
IUPAC Name2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(C(N)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H32F4N4O3S/c1-18(21-8-10-23(24(30)16-21)26(34)41(2,39)40)28(38)35-17-22-9-11-25(29(31,32)33)36-27(22)37-14-12-20(13-15-37)19-6-4-3-5-7-19/h3-11,16,18,20,26H,12-15,17,34H2,1-2H3,(H,35,38)
InChIKeyNRLRBGLSEQAPIM-UHFFFAOYSA-N
XLogP5.05
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89454916) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(C(N)S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is NRLRBGLSEQAPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O3S/c1-18(21-8-10-23(24(30)16-21)26(34)41(2,39)40)28(38)35-17-22-9-11-25(29(31,32)33)36-27(22)37-14-12-20(13-15-37)19-6-4-3-5-7-19/h3-11,16,18,20,26H,12-15,17,34H2,1-2H3,(H,35,38).
What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 592.66 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89454916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).