(1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

C18H27FN4O — CID 129474917

IUPAC(1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)[C@H]1CC=CCC1
InChIInChI=1S/C18H27FN4O/c1-21-9-8-20-17(21)13-23-11-15(19)10-16(23)12-22(2)18(24)14-6-4-3-5-7-14/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyGYZVKYZFJDYHAR-JYJNAYRXSA-N
MW334.44 g/mol
LogP2.15
Rot. Bonds5

About (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

(1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 129474917) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID129474917
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name(1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)[C@H]1CC=CCC1
InChIInChI=1S/C18H27FN4O/c1-21-9-8-20-17(21)13-23-11-15(19)10-16(23)12-22(2)18(24)14-6-4-3-5-7-14/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyGYZVKYZFJDYHAR-JYJNAYRXSA-N
XLogP2.15
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
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 (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (CID 129474917) is (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is GYZVKYZFJDYHAR-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-21-9-8-20-17(21)13-23-11-15(19)10-16(23)12-22(2)18(24)14-6-4-3-5-7-14/h3-4,8-9,14-16H,5-7,10-13H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
(1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129474917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).