4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C27H35FN2O4S — CID 118110458

IUPAC4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCC(C)(C)c1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)C2)cc1
InChIInChI=1S/C27H35FN2O4S/c1-27(2,3)20-11-7-18(8-12-20)16-30-13-5-6-21(17-30)34-25-15-24(28)23(14-22(25)19-9-10-19)26(31)29-35(4,32)33/h7-8,11-12,14-15,19,21H,5-6,9-10,13,16-17H2,1-4H3,(H,29,31)
InChIKeyDHMIQEWWFKEVEE-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.73
Rot. Bonds7

About 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110458) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 g/mol. Its IUPAC name is 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110458
Molecular FormulaC27H35FN2O4S
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCC(C)(C)c1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)C2)cc1
InChIInChI=1S/C27H35FN2O4S/c1-27(2,3)20-11-7-18(8-12-20)16-30-13-5-6-21(17-30)34-25-15-24(28)23(14-22(25)19-9-10-19)26(31)29-35(4,32)33/h7-8,11-12,14-15,19,21H,5-6,9-10,13,16-17H2,1-4H3,(H,29,31)
InChIKeyDHMIQEWWFKEVEE-UHFFFAOYSA-N
XLogP4.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110458) is 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CC(C)(C)c1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)C2)cc1.
What is the InChIKey of 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is DHMIQEWWFKEVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-27(2,3)20-11-7-18(8-12-20)16-30-13-5-6-21(17-30)34-25-15-24(28)23(14-22(25)19-9-10-19)26(31)29-35(4,32)33/h7-8,11-12,14-15,19,21H,5-6,9-10,13,16-17H2,1-4H3,(H,29,31).
What are the key properties of 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 502.65 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).