N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

C22H23ClFN3O4S — CID 42343827

IUPACN-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(NC[C@@H](c1c(F)cccc1Cl)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1
InChIInChI=1S/C22H23ClFN3O4S/c23-17-7-4-8-18(24)21(17)19(26-10-1-2-11-26)14-25-22(29)15-5-3-6-16(13-15)27-20(28)9-12-32(27,30)31/h3-8,13,19H,1-2,9-12,14H2,(H,25,29)/t19-/m0/s1
InChIKeySDXFWRZNHFGDFV-IBGZPJMESA-N
MW479.96 g/mol
LogP3.11
Rot. Bonds6

About N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 42343827) has the molecular formula C22H23ClFN3O4S and a molecular weight of 479.96 g/mol. Its IUPAC name is N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID42343827
Molecular FormulaC22H23ClFN3O4S
Molecular Weight479.96 g/mol
Exact Mass479.11
IUPAC NameN-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESO=C(NC[C@@H](c1c(F)cccc1Cl)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1
InChIInChI=1S/C22H23ClFN3O4S/c23-17-7-4-8-18(24)21(17)19(26-10-1-2-11-26)14-25-22(29)15-5-3-6-16(13-15)27-20(28)9-12-32(27,30)31/h3-8,13,19H,1-2,9-12,14H2,(H,25,29)/t19-/m0/s1
InChIKeySDXFWRZNHFGDFV-IBGZPJMESA-N
XLogP3.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
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N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 42343827) is N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is O=C(NC[C@@H](c1c(F)cccc1Cl)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1.
What is the InChIKey of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is SDXFWRZNHFGDFV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClFN3O4S/c23-17-7-4-8-18(24)21(17)19(26-10-1-2-11-26)14-25-22(29)15-5-3-6-16(13-15)27-20(28)9-12-32(27,30)31/h3-8,13,19H,1-2,9-12,14H2,(H,25,29)/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 479.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 42343827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).