4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

C25H28ClFN2O4S — CID 118110591

IUPAC4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cccc(Cl)c3)C2)cc1F
InChIInChI=1S/C25H28ClFN2O4S/c26-18-4-1-3-16(11-18)14-29-10-2-5-19(15-29)33-24-13-23(27)22(12-21(24)17-6-7-17)25(30)28-34(31,32)20-8-9-20/h1,3-4,11-13,17,19-20H,2,5-10,14-15H2,(H,28,30)/t19-/m1/s1
InChIKeyALEKFWIWCIMWKG-LJQANCHMSA-N
MW507.03 g/mol
LogP4.62
Rot. Bonds8

About 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 118110591) has the molecular formula C25H28ClFN2O4S and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID118110591
Molecular FormulaC25H28ClFN2O4S
Molecular Weight507.03 g/mol
Exact Mass506.14
IUPAC Name4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cccc(Cl)c3)C2)cc1F
InChIInChI=1S/C25H28ClFN2O4S/c26-18-4-1-3-16(11-18)14-29-10-2-5-19(15-29)33-24-13-23(27)22(12-21(24)17-6-7-17)25(30)28-34(31,32)20-8-9-20/h1,3-4,11-13,17,19-20H,2,5-10,14-15H2,(H,28,30)/t19-/m1/s1
InChIKeyALEKFWIWCIMWKG-LJQANCHMSA-N
XLogP4.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 118110591) is 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cccc(Cl)c3)C2)cc1F.
What is the InChIKey of 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is ALEKFWIWCIMWKG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClFN2O4S/c26-18-4-1-3-16(11-18)14-29-10-2-5-19(15-29)33-24-13-23(27)22(12-21(24)17-6-7-17)25(30)28-34(31,32)20-8-9-20/h1,3-4,11-13,17,19-20H,2,5-10,14-15H2,(H,28,30)/t19-/m1/s1.
What are the key properties of 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 507.03 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118110591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).