N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H31FN2O3 — CID 118473358

IUPACN-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)cc3C)C2)cc1
InChIInChI=1S/C24H31FN2O3/c1-17-15-22(29-14-4-12-25)9-10-24(17)27-13-11-23(16-27)30-21-7-5-20(6-8-21)18(2)26-19(3)28/h5-10,15,18,23H,4,11-14,16H2,1-3H3,(H,26,28)/t18-,23?/m0/s1
InChIKeyFONVXKUXVOLUGO-XNUZUHMRSA-N
MW414.52 g/mol
LogP4.59
Rot. Bonds9

About N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473358) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473358
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC NameN-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)cc3C)C2)cc1
InChIInChI=1S/C24H31FN2O3/c1-17-15-22(29-14-4-12-25)9-10-24(17)27-13-11-23(16-27)30-21-7-5-20(6-8-21)18(2)26-19(3)28/h5-10,15,18,23H,4,11-14,16H2,1-3H3,(H,26,28)/t18-,23?/m0/s1
InChIKeyFONVXKUXVOLUGO-XNUZUHMRSA-N
XLogP4.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473358) is N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)cc3C)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is FONVXKUXVOLUGO-XNUZUHMRSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-17-15-22(29-14-4-12-25)9-10-24(17)27-13-11-23(16-27)30-21-7-5-20(6-8-21)18(2)26-19(3)28/h5-10,15,18,23H,4,11-14,16H2,1-3H3,(H,26,28)/t18-,23?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 414.52 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)-2-methylphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).