N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide

C23H25F3N2O3 — CID 71580897

IUPACN-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4(F)F)cc3F)C2)cc1
InChIInChI=1S/C23H25F3N2O3/c1-14(27-15(2)29)16-3-5-18(6-4-16)31-20-11-28(12-20)22-8-7-19(9-21(22)24)30-13-17-10-23(17,25)26/h3-9,14,17,20H,10-13H2,1-2H3,(H,27,29)/t14-,17?/m0/s1
InChIKeyWTGXNJCQAYSVEY-MBIQTGHCSA-N
MW434.46 g/mol
LogP4.32
Rot. Bonds8

About N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 71580897) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID71580897
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC NameN-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4(F)F)cc3F)C2)cc1
InChIInChI=1S/C23H25F3N2O3/c1-14(27-15(2)29)16-3-5-18(6-4-16)31-20-11-28(12-20)22-8-7-19(9-21(22)24)30-13-17-10-23(17,25)26/h3-9,14,17,20H,10-13H2,1-2H3,(H,27,29)/t14-,17?/m0/s1
InChIKeyWTGXNJCQAYSVEY-MBIQTGHCSA-N
XLogP4.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 2822603
2-(4-acetamidophenoxy)-N-(2-phenylethyl)acetamide
CID 2450951
2-[4-(acetylamino)phenoxy]-N-benzylacetamide
CID 894364
2-(2-acetamidophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 4880444
2-(2-acetamidophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4883579
(S)-N-[1-(4-Cyclopropylmethyl-3,4-dihydro-2H-benzo[1,4]oxazin-6-YL)-ethyl]-3-(2-fluoro-phenyl)acrylamide
CID 10452369
N-(4-methoxyphenyl)-1-[(4-methylphenoxy)acetyl]-3-piperidinamine
CID 24790864
2-[methyl-[2-(4-methylphenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 24982627
N-(4-methoxyphenyl)-2-[propan-2-yl-[2-(4-propylphenoxy)acetyl]amino]acetamide
CID 155514326
N-phenyl-2-[propan-2-yl-[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 155522109
2-[propan-2-yl-[2-(4-propylphenoxy)acetyl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 155524612
1-(2,4-Difluorophenyl)-3-[1-(4-ethoxyphenyl)ethyl]urea
CID 2955627

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide (CID 71580897) is N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4(F)F)cc3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is WTGXNJCQAYSVEY-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-14(27-15(2)29)16-3-5-18(6-4-16)31-20-11-28(12-20)22-8-7-19(9-21(22)24)30-13-17-10-23(17,25)26/h3-9,14,17,20H,10-13H2,1-2H3,(H,27,29)/t14-,17?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 434.46 g/mol, XLogP of 4.32, 8 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-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]azetidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 71580897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).