N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide

C22H27F2N3O3 — CID 118473367

IUPACN-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC(F)F)cc3)C2)nc1
InChIInChI=1S/C22H27F2N3O3/c1-15(26-16(2)28)17-3-8-22(25-13-17)30-20-9-11-27(14-20)18-4-6-19(7-5-18)29-12-10-21(23)24/h3-8,13,15,20-21H,9-12,14H2,1-2H3,(H,26,28)/t15-,20?/m0/s1
InChIKeyQCNPQNPRTYNXDV-OOJLDXBWSA-N
MW419.47 g/mol
LogP3.97
Rot. Bonds9

About N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide

N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide (PubChem CID 118473367) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide
PubChem CID118473367
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC NameN-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC(F)F)cc3)C2)nc1
InChIInChI=1S/C22H27F2N3O3/c1-15(26-16(2)28)17-3-8-22(25-13-17)30-20-9-11-27(14-20)18-4-6-19(7-5-18)29-12-10-21(23)24/h3-8,13,15,20-21H,9-12,14H2,1-2H3,(H,26,28)/t15-,20?/m0/s1
InChIKeyQCNPQNPRTYNXDV-OOJLDXBWSA-N
XLogP3.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide (CID 118473367) is N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC(F)F)cc3)C2)nc1.
What is the InChIKey of N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide?
The InChIKey is QCNPQNPRTYNXDV-OOJLDXBWSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-15(26-16(2)28)17-3-8-22(25-13-17)30-20-9-11-27(14-20)18-4-6-19(7-5-18)29-12-10-21(23)24/h3-8,13,15,20-21H,9-12,14H2,1-2H3,(H,26,28)/t15-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide?
N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide has a molecular weight of 419.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 118473367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).