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DWIFDJBIHHABLE-UHFFFAOYSA-N

C24H27F4N3O4S — CID 118110673

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C24H27F4N3O4S/c1-36(33,34)30-23(32)18-11-17(16-4-5-16)22(12-20(18)25)35-14-15-6-9-31(10-7-15)13-21-19(24(26,27)28)3-2-8-29-21/h2-3,8,11-12,15-16H,4-7,9-10,13-14H2,1H3,(H,30,32)
InChIKeyDWIFDJBIHHABLE-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.10
Rot. Bonds8

About DWIFDJBIHHABLE-UHFFFAOYSA-N

DWIFDJBIHHABLE-UHFFFAOYSA-N (PubChem CID 118110673) has the molecular formula C24H27F4N3O4S and a molecular weight of 529.56 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.

Molecular Properties

Compound NameDWIFDJBIHHABLE-UHFFFAOYSA-N
PubChem CID118110673
Molecular FormulaC24H27F4N3O4S
Molecular Weight529.56 g/mol
Exact Mass529.17
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C24H27F4N3O4S/c1-36(33,34)30-23(32)18-11-17(16-4-5-16)22(12-20(18)25)35-14-15-6-9-31(10-7-15)13-21-19(24(26,27)28)3-2-8-29-21/h2-3,8,11-12,15-16H,4-7,9-10,13-14H2,1H3,(H,30,32)
InChIKeyDWIFDJBIHHABLE-UHFFFAOYSA-N
XLogP4.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of DWIFDJBIHHABLE-UHFFFAOYSA-N?
The IUPAC name of DWIFDJBIHHABLE-UHFFFAOYSA-N (CID 118110673) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.
What is the SMILES notation for DWIFDJBIHHABLE-UHFFFAOYSA-N?
The canonical SMILES for DWIFDJBIHHABLE-UHFFFAOYSA-N is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F.
What is the InChIKey of DWIFDJBIHHABLE-UHFFFAOYSA-N?
The InChIKey is DWIFDJBIHHABLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O4S/c1-36(33,34)30-23(32)18-11-17(16-4-5-16)22(12-20(18)25)35-14-15-6-9-31(10-7-15)13-21-19(24(26,27)28)3-2-8-29-21/h2-3,8,11-12,15-16H,4-7,9-10,13-14H2,1H3,(H,30,32).
What are the key properties of DWIFDJBIHHABLE-UHFFFAOYSA-N?
DWIFDJBIHHABLE-UHFFFAOYSA-N has a molecular weight of 529.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for DWIFDJBIHHABLE-UHFFFAOYSA-N is sourced from PubChem (CID 118110673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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