(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

C20H21ClFN3O5S — CID 163960238

IUPAC(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](C(=O)S(=O)c2ccc(F)c(Cl)c2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C20H21ClFN3O5S/c21-16-11-13(1-2-17(16)22)31(29)20(28)12-9-14(18(26)24-4-3-23)15(10-12)19(27)25-5-7-30-8-6-25/h1-2,11-12,14-15H,4-10H2,(H,24,26)/t12-,14-,15-,31?/m1/s1
InChIKeySGUXBYDVJUJVKP-XAZMFPEQSA-N
MW469.92 g/mol
LogP1.25
Rot. Bonds5

About (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (PubChem CID 163960238) has the molecular formula C20H21ClFN3O5S and a molecular weight of 469.92 g/mol. Its IUPAC name is (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
PubChem CID163960238
Molecular FormulaC20H21ClFN3O5S
Molecular Weight469.92 g/mol
Exact Mass469.09
IUPAC Name(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](C(=O)S(=O)c2ccc(F)c(Cl)c2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C20H21ClFN3O5S/c21-16-11-13(1-2-17(16)22)31(29)20(28)12-9-14(18(26)24-4-3-23)15(10-12)19(27)25-5-7-30-8-6-25/h1-2,11-12,14-15H,4-10H2,(H,24,26)/t12-,14-,15-,31?/m1/s1
InChIKeySGUXBYDVJUJVKP-XAZMFPEQSA-N
XLogP1.25
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (CID 163960238) is (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is N#CCNC(=O)[C@@H]1C[C@@H](C(=O)S(=O)c2ccc(F)c(Cl)c2)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The InChIKey is SGUXBYDVJUJVKP-XAZMFPEQSA-N. The full InChI is InChI=1S/C20H21ClFN3O5S/c21-16-11-13(1-2-17(16)22)31(29)20(28)12-9-14(18(26)24-4-3-23)15(10-12)19(27)25-5-7-30-8-6-25/h1-2,11-12,14-15H,4-10H2,(H,24,26)/t12-,14-,15-,31?/m1/s1.
What are the key properties of (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
(1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide has a molecular weight of 469.92 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-(3-chloro-4-fluorophenyl)sulfinylcarbonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 163960238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).