5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

C28H33Cl2FN2O5S — CID 118110701

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESCOCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C28H33Cl2FN2O5S/c1-37-16-26(19-10-20(29)12-21(30)11-19)33-8-6-17(7-9-33)15-38-27-14-25(31)24(13-23(27)18-2-3-18)28(34)32-39(35,36)22-4-5-22/h10-14,17-18,22,26H,2-9,15-16H2,1H3,(H,32,34)
InChIKeySDFWLGIHLRLHLP-UHFFFAOYSA-N
MW599.55 g/mol
LogP5.71
Rot. Bonds11

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (PubChem CID 118110701) has the molecular formula C28H33Cl2FN2O5S and a molecular weight of 599.55 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
PubChem CID118110701
Molecular FormulaC28H33Cl2FN2O5S
Molecular Weight599.55 g/mol
Exact Mass598.15
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESCOCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C28H33Cl2FN2O5S/c1-37-16-26(19-10-20(29)12-21(30)11-19)33-8-6-17(7-9-33)15-38-27-14-25(31)24(13-23(27)18-2-3-18)28(34)32-39(35,36)22-4-5-22/h10-14,17-18,22,26H,2-9,15-16H2,1H3,(H,32,34)
InChIKeySDFWLGIHLRLHLP-UHFFFAOYSA-N
XLogP5.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (CID 118110701) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is COCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The InChIKey is SDFWLGIHLRLHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O5S/c1-37-16-26(19-10-20(29)12-21(30)11-19)33-8-6-17(7-9-33)15-38-27-14-25(31)24(13-23(27)18-2-3-18)28(34)32-39(35,36)22-4-5-22/h10-14,17-18,22,26H,2-9,15-16H2,1H3,(H,32,34).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide has a molecular weight of 599.55 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is sourced from PubChem (CID 118110701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).