N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide

C18H18ClFN2O — CID 91352014

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H18ClFN2O/c19-16-7-6-14(17(20)10-16)11-21-18(23)22-9-8-15(12-22)13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,21,23)
InChIKeyYSBVBLSNLXSINM-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.18
Rot. Bonds3

About N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide

N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide (PubChem CID 91352014) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide
PubChem CID91352014
Molecular FormulaC18H18ClFN2O
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H18ClFN2O/c19-16-7-6-14(17(20)10-16)11-21-18(23)22-9-8-15(12-22)13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,21,23)
InChIKeyYSBVBLSNLXSINM-UHFFFAOYSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide (CID 91352014) is N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide is O=C(NCc1ccc(Cl)cc1F)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is YSBVBLSNLXSINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O/c19-16-7-6-14(17(20)10-16)11-21-18(23)22-9-8-15(12-22)13-4-2-1-3-5-13/h1-7,10,15H,8-9,11-12H2,(H,21,23).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 332.81 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 91352014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).