N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

C20H21F2N3O5S — CID 90859422

IUPACN-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)C1CC(C(=O)S(=O)c2ccc(F)cc2F)CC1C(=O)N1CCOCC1
InChIInChI=1S/C20H21F2N3O5S/c21-13-1-2-17(16(22)11-13)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)
InChIKeyYIMIWTCDCRXJPH-UHFFFAOYSA-N
MW453.47 g/mol
LogP0.74
Rot. Bonds5

About N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (PubChem CID 90859422) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
PubChem CID90859422
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC NameN-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)C1CC(C(=O)S(=O)c2ccc(F)cc2F)CC1C(=O)N1CCOCC1
InChIInChI=1S/C20H21F2N3O5S/c21-13-1-2-17(16(22)11-13)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)
InChIKeyYIMIWTCDCRXJPH-UHFFFAOYSA-N
XLogP0.74
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 50.74
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 N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (CID 90859422) is N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is N#CCNC(=O)C1CC(C(=O)S(=O)c2ccc(F)cc2F)CC1C(=O)N1CCOCC1.
What is the InChIKey of N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The InChIKey is YIMIWTCDCRXJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c21-13-1-2-17(16(22)11-13)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).
What are the key properties of N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-(2,4-difluorophenyl)sulfinylcarbonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 90859422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).