N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide

C29H32F6N4O2 — CID 158329464

IUPACN-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1)C(F)(F)F.O=C(NC1(C2CNC2)CC1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O.C8H11F3N2O/c22-21(23,24)19(27)25-20(11-12-20)17-13-26(14-17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;9-8(10,11)6(14)13-7(1-2-7)5-3-12-4-5/h1-10,17-18H,11-14H2,(H,25,27);5,12H,1-4H2,(H,13,14)
InChIKeyGPVCSLKZTBQUDV-UHFFFAOYSA-N
MW582.59 g/mol
LogP4.34
Rot. Bonds7

About N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide

N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide (PubChem CID 158329464) has the molecular formula C29H32F6N4O2 and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide
PubChem CID158329464
Molecular FormulaC29H32F6N4O2
Molecular Weight582.59 g/mol
Exact Mass582.24
IUPAC NameN-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1)C(F)(F)F.O=C(NC1(C2CNC2)CC1)C(F)(F)F
InChIInChI=1S/C21H21F3N2O.C8H11F3N2O/c22-21(23,24)19(27)25-20(11-12-20)17-13-26(14-17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;9-8(10,11)6(14)13-7(1-2-7)5-3-12-4-5/h1-10,17-18H,11-14H2,(H,25,27);5,12H,1-4H2,(H,13,14)
InChIKeyGPVCSLKZTBQUDV-UHFFFAOYSA-N
XLogP4.34
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[2-(1-benzhydrylazetidin-3-yl)-2-cyanoethyl]-2,2,2-trifluoroacetamide
CID 87890210
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
2,2,2-trifluoro-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 110443182
2,2,2-trifluoro-N-(2-hydroxy-2-phenylethyl)acetamide
CID 11117946
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid
CID 123168994
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
1-benzhydryl-3-(chloromethyl)azetidine
CID 15015453
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide
CID 21305029

Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide (CID 158329464) is N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide is O=C(NC1(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1)C(F)(F)F.O=C(NC1(C2CNC2)CC1)C(F)(F)F.
What is the InChIKey of N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide?
The InChIKey is GPVCSLKZTBQUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O.C8H11F3N2O/c22-21(23,24)19(27)25-20(11-12-20)17-13-26(14-17)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;9-8(10,11)6(14)13-7(1-2-7)5-3-12-4-5/h1-10,17-18H,11-14H2,(H,25,27);5,12H,1-4H2,(H,13,14).
What are the key properties of N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide?
N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide has a molecular weight of 582.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide;N-[1-(1-benzhydrylazetidin-3-yl)cyclopropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158329464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).