(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide

C16H18ClFN4O — CID 124619820

IUPAC(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)N1CCC[C@@H]1Cn1ccnc1
InChIInChI=1S/C16H18ClFN4O/c17-13-4-3-12(15(18)8-13)9-20-16(23)22-6-1-2-14(22)10-21-7-5-19-11-21/h3-5,7-8,11,14H,1-2,6,9-10H2,(H,20,23)/t14-/m1/s1
InChIKeyHYKFZSHEKNJXHT-CQSZACIVSA-N
MW336.80 g/mol
LogP3.05
Rot. Bonds4

About (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide

(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 124619820) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID124619820
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1F)N1CCC[C@@H]1Cn1ccnc1
InChIInChI=1S/C16H18ClFN4O/c17-13-4-3-12(15(18)8-13)9-20-16(23)22-6-1-2-14(22)10-21-7-5-19-11-21/h3-5,7-8,11,14H,1-2,6,9-10H2,(H,20,23)/t14-/m1/s1
InChIKeyHYKFZSHEKNJXHT-CQSZACIVSA-N
XLogP3.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide (CID 124619820) is (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccc(Cl)cc1F)N1CCC[C@@H]1Cn1ccnc1.
What is the InChIKey of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is HYKFZSHEKNJXHT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-13-4-3-12(15(18)8-13)9-20-16(23)22-6-1-2-14(22)10-21-7-5-19-11-21/h3-5,7-8,11,14H,1-2,6,9-10H2,(H,20,23)/t14-/m1/s1.
What are the key properties of (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 336.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124619820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).