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

C23H29FN2O3 — CID 118473437

IUPACN-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)cc3)C2)cc1
InChIInChI=1S/C23H29FN2O3/c1-17(25-18(2)27)19-4-8-22(9-5-19)29-23-12-14-26(16-23)20-6-10-21(11-7-20)28-15-3-13-24/h4-11,17,23H,3,12-16H2,1-2H3,(H,25,27)/t17-,23?/m0/s1
InChIKeyAWLUOAWJQYGRCK-NVHKAFQKSA-N
MW400.49 g/mol
LogP4.28
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473437) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473437
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC NameN-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)cc3)C2)cc1
InChIInChI=1S/C23H29FN2O3/c1-17(25-18(2)27)19-4-8-22(9-5-19)29-23-12-14-26(16-23)20-6-10-21(11-7-20)28-15-3-13-24/h4-11,17,23H,3,12-16H2,1-2H3,(H,25,27)/t17-,23?/m0/s1
InChIKeyAWLUOAWJQYGRCK-NVHKAFQKSA-N
XLogP4.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.28
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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Related Compounds

N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[1-[4-[1-[4-(difluoromethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123762188
N-[(1S)-1-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473386
N-[1-[4-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123691720
N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473329
N-[(1S)-1-[4-[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473406
N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473436
N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668610
N-[(1S)-1-[4-[1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301768
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824921
N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668612

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473437) is N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCCF)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is AWLUOAWJQYGRCK-NVHKAFQKSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-17(25-18(2)27)19-4-8-22(9-5-19)29-23-12-14-26(16-23)20-6-10-21(11-7-20)28-15-3-13-24/h4-11,17,23H,3,12-16H2,1-2H3,(H,25,27)/t17-,23?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 400.49 g/mol, XLogP of 4.28, 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)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).