N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H28FN3O3 — CID 91668661

IUPACN-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)nc3)C2)cc1
InChIInChI=1S/C22H28FN3O3/c1-16(25-17(2)27)18-4-7-20(8-5-18)29-21-10-12-26(15-21)19-6-9-22(24-14-19)28-13-3-11-23/h4-9,14,16,21H,3,10-13,15H2,1-2H3,(H,25,27)/t16-,21?/m0/s1
InChIKeyQOWOANVIAULSEY-BJQOMGFOSA-N
MW401.48 g/mol
LogP3.67
Rot. Bonds9

About N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668661) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668661
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC NameN-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)nc3)C2)cc1
InChIInChI=1S/C22H28FN3O3/c1-16(25-17(2)27)18-4-7-20(8-5-18)29-21-10-12-26(15-21)19-6-9-22(24-14-19)28-13-3-11-23/h4-9,14,16,21H,3,10-13,15H2,1-2H3,(H,25,27)/t16-,21?/m0/s1
InChIKeyQOWOANVIAULSEY-BJQOMGFOSA-N
XLogP3.67
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668661) is N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)nc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is QOWOANVIAULSEY-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-16(25-17(2)27)18-4-7-20(8-5-18)29-21-10-12-26(15-21)19-6-9-22(24-14-19)28-13-3-11-23/h4-9,14,16,21H,3,10-13,15H2,1-2H3,(H,25,27)/t16-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 401.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[6-(3-fluoropropoxy)-3-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).