4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

C26H29ClF2N2O4S — CID 118120309

IUPAC4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H29ClF2N2O4S/c27-24-12-19(28)4-3-17(24)15-35-20-7-9-31(10-8-20)14-18-11-25(29)23(13-22(18)16-1-2-16)26(32)30-36(33,34)21-5-6-21/h3-4,11-13,16,20-21H,1-2,5-10,14-15H2,(H,30,32)
InChIKeyJBECBHNSFAXSII-UHFFFAOYSA-N
MW539.04 g/mol
LogP4.90
Rot. Bonds9

About 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 118120309) has the molecular formula C26H29ClF2N2O4S and a molecular weight of 539.04 g/mol. Its IUPAC name is 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID118120309
Molecular FormulaC26H29ClF2N2O4S
Molecular Weight539.04 g/mol
Exact Mass538.15
IUPAC Name4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H29ClF2N2O4S/c27-24-12-19(28)4-3-17(24)15-35-20-7-9-31(10-8-20)14-18-11-25(29)23(13-22(18)16-1-2-16)26(32)30-36(33,34)21-5-6-21/h3-4,11-13,16,20-21H,1-2,5-10,14-15H2,(H,30,32)
InChIKeyJBECBHNSFAXSII-UHFFFAOYSA-N
XLogP4.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 118120309) is 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F.
What is the InChIKey of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is JBECBHNSFAXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N2O4S/c27-24-12-19(28)4-3-17(24)15-35-20-7-9-31(10-8-20)14-18-11-25(29)23(13-22(18)16-1-2-16)26(32)30-36(33,34)21-5-6-21/h3-4,11-13,16,20-21H,1-2,5-10,14-15H2,(H,30,32).
What are the key properties of 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 539.04 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118120309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).