4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide

C25H25FN2O5S — CID 142537165

IUPAC4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCc1c(OCC2CC2)ccnc1-c1cccc(OCc2ccc(C(=O)NS(C)(=O)=O)cc2F)c1
InChIInChI=1S/C25H25FN2O5S/c1-16-23(33-14-17-6-7-17)10-11-27-24(16)18-4-3-5-21(12-18)32-15-20-9-8-19(13-22(20)26)25(29)28-34(2,30)31/h3-5,8-13,17H,6-7,14-15H2,1-2H3,(H,28,29)
InChIKeySIWFYLUFPKJUPD-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.25
Rot. Bonds9

About 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide

4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide (PubChem CID 142537165) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide
PubChem CID142537165
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCc1c(OCC2CC2)ccnc1-c1cccc(OCc2ccc(C(=O)NS(C)(=O)=O)cc2F)c1
InChIInChI=1S/C25H25FN2O5S/c1-16-23(33-14-17-6-7-17)10-11-27-24(16)18-4-3-5-21(12-18)32-15-20-9-8-19(13-22(20)26)25(29)28-34(2,30)31/h3-5,8-13,17H,6-7,14-15H2,1-2H3,(H,28,29)
InChIKeySIWFYLUFPKJUPD-UHFFFAOYSA-N
XLogP4.25
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide (CID 142537165) is 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide is Cc1c(OCC2CC2)ccnc1-c1cccc(OCc2ccc(C(=O)NS(C)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide?
The InChIKey is SIWFYLUFPKJUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-16-23(33-14-17-6-7-17)10-11-27-24(16)18-4-3-5-21(12-18)32-15-20-9-8-19(13-22(20)26)25(29)28-34(2,30)31/h3-5,8-13,17H,6-7,14-15H2,1-2H3,(H,28,29).
What are the key properties of 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide?
4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide has a molecular weight of 484.55 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]phenoxy]methyl]-3-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 142537165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).