N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide

C20H23ClF2N2O3 — CID 144608609

IUPACN-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide
SMILESCCC(F)(F)c1ccc(OC2CC(c3cc([C@H](C)NC(C)=O)no3)C2)c(Cl)c1
InChIInChI=1S/C20H23ClF2N2O3/c1-4-20(22,23)14-5-6-18(16(21)9-14)27-15-7-13(8-15)19-10-17(25-28-19)11(2)24-12(3)26/h5-6,9-11,13,15H,4,7-8H2,1-3H3,(H,24,26)/t11-,13?,15?/m0/s1
InChIKeyIQTGJSAHSSZBFK-ZOODHJKOSA-N
MW412.86 g/mol
LogP5.35
Rot. Bonds7

About N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide

N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide (PubChem CID 144608609) has the molecular formula C20H23ClF2N2O3 and a molecular weight of 412.86 g/mol. Its IUPAC name is N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide
PubChem CID144608609
Molecular FormulaC20H23ClF2N2O3
Molecular Weight412.86 g/mol
Exact Mass412.14
IUPAC NameN-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide
SMILESCCC(F)(F)c1ccc(OC2CC(c3cc([C@H](C)NC(C)=O)no3)C2)c(Cl)c1
InChIInChI=1S/C20H23ClF2N2O3/c1-4-20(22,23)14-5-6-18(16(21)9-14)27-15-7-13(8-15)19-10-17(25-28-19)11(2)24-12(3)26/h5-6,9-11,13,15H,4,7-8H2,1-3H3,(H,24,26)/t11-,13?,15?/m0/s1
InChIKeyIQTGJSAHSSZBFK-ZOODHJKOSA-N
XLogP5.35
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 24793017
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CID 144608757
CID 144608757
CID 166483041
CID 166483041
CID 169595306
CID 169595306
CID 19443311
CID 19443311
CID 39490480
CID 39490480
CID 46415872
CID 46415872
CID 56065022
CID 56065022
CID 56330095
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CID 126808220
CID 126808220

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide (CID 144608609) is N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide is CCC(F)(F)c1ccc(OC2CC(c3cc([C@H](C)NC(C)=O)no3)C2)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide?
The InChIKey is IQTGJSAHSSZBFK-ZOODHJKOSA-N. The full InChI is InChI=1S/C20H23ClF2N2O3/c1-4-20(22,23)14-5-6-18(16(21)9-14)27-15-7-13(8-15)19-10-17(25-28-19)11(2)24-12(3)26/h5-6,9-11,13,15H,4,7-8H2,1-3H3,(H,24,26)/t11-,13?,15?/m0/s1.
What are the key properties of N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide?
N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide has a molecular weight of 412.86 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[3-[2-chloro-4-(1,1-difluoropropyl)phenoxy]cyclobutyl]-1,2-oxazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 144608609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).