N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide

C18H17Cl2FN2OS — CID 143541825

IUPACN-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C18H17Cl2FN2OS/c19-13-2-1-12(17(20)9-13)10-22-18(24)23-8-7-16(11-23)25-15-5-3-14(21)4-6-15/h1-6,9,16H,7-8,10-11H2,(H,22,24)
InChIKeyPYDPGEXNDSIMRB-UHFFFAOYSA-N
MW399.32 g/mol
LogP5.21
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide

N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide (PubChem CID 143541825) has the molecular formula C18H17Cl2FN2OS and a molecular weight of 399.32 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide
PubChem CID143541825
Molecular FormulaC18H17Cl2FN2OS
Molecular Weight399.32 g/mol
Exact Mass398.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C18H17Cl2FN2OS/c19-13-2-1-12(17(20)9-13)10-22-18(24)23-8-7-16(11-23)25-15-5-3-14(21)4-6-15/h1-6,9,16H,7-8,10-11H2,(H,22,24)
InChIKeyPYDPGEXNDSIMRB-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide (CID 143541825) is N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Sc2ccc(F)cc2)C1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide?
The InChIKey is PYDPGEXNDSIMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2OS/c19-13-2-1-12(17(20)9-13)10-22-18(24)23-8-7-16(11-23)25-15-5-3-14(21)4-6-15/h1-6,9,16H,7-8,10-11H2,(H,22,24).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide has a molecular weight of 399.32 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 143541825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).