(5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide

C15H19ClFN3O2 — CID 163751604

IUPAC(5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide
SMILESC=CCO[C@@H]1NCNC1(C)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H19ClFN3O2/c1-3-7-22-14-15(2,20-9-19-14)13(21)18-8-10-5-4-6-11(16)12(10)17/h3-6,14,19-20H,1,7-9H2,2H3,(H,18,21)/t14-,15?/m0/s1
InChIKeyLQLLQVXRWAXKHM-MLCCFXAWSA-N
MW327.79 g/mol
LogP1.53
Rot. Bonds6

About (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide

(5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide (PubChem CID 163751604) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide
PubChem CID163751604
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Name(5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide
SMILESC=CCO[C@@H]1NCNC1(C)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C15H19ClFN3O2/c1-3-7-22-14-15(2,20-9-19-14)13(21)18-8-10-5-4-6-11(16)12(10)17/h3-6,14,19-20H,1,7-9H2,2H3,(H,18,21)/t14-,15?/m0/s1
InChIKeyLQLLQVXRWAXKHM-MLCCFXAWSA-N
XLogP1.53
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide?
The IUPAC name of (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide (CID 163751604) is (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide.
What is the SMILES notation for (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide?
The canonical SMILES for (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide is C=CCO[C@@H]1NCNC1(C)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide?
The InChIKey is LQLLQVXRWAXKHM-MLCCFXAWSA-N. The full InChI is InChI=1S/C15H19ClFN3O2/c1-3-7-22-14-15(2,20-9-19-14)13(21)18-8-10-5-4-6-11(16)12(10)17/h3-6,14,19-20H,1,7-9H2,2H3,(H,18,21)/t14-,15?/m0/s1.
What are the key properties of (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide?
(5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide has a molecular weight of 327.79 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-5-prop-2-enoxyimidazolidine-4-carboxamide is sourced from PubChem (CID 163751604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).