N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide

C20H25FN2O2 — CID 129471608

IUPACN-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide
SMILESCN(C(=O)CCCn1cccc1)[C@H]1CCO[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H25FN2O2/c1-22(20(24)5-4-13-23-11-2-3-12-23)18-10-14-25-19(15-18)16-6-8-17(21)9-7-16/h2-3,6-9,11-12,18-19H,4-5,10,13-15H2,1H3/t18-,19-/m0/s1
InChIKeySSGBAKPPPNRTIU-OALUTQOASA-N
MW344.43 g/mol
LogP3.79
Rot. Bonds6

About N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide

N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide (PubChem CID 129471608) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide
PubChem CID129471608
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC NameN-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide
SMILESCN(C(=O)CCCn1cccc1)[C@H]1CCO[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H25FN2O2/c1-22(20(24)5-4-13-23-11-2-3-12-23)18-10-14-25-19(15-18)16-6-8-17(21)9-7-16/h2-3,6-9,11-12,18-19H,4-5,10,13-15H2,1H3/t18-,19-/m0/s1
InChIKeySSGBAKPPPNRTIU-OALUTQOASA-N
XLogP3.79
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide?
The IUPAC name of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide (CID 129471608) is N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide?
The canonical SMILES for N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide is CN(C(=O)CCCn1cccc1)[C@H]1CCO[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide?
The InChIKey is SSGBAKPPPNRTIU-OALUTQOASA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-22(20(24)5-4-13-23-11-2-3-12-23)18-10-14-25-19(15-18)16-6-8-17(21)9-7-16/h2-3,6-9,11-12,18-19H,4-5,10,13-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide?
N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide has a molecular weight of 344.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-4-pyrrol-1-ylbutanamide is sourced from PubChem (CID 129471608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).