trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C17H17F3N2O — CID 96997631

IUPACtrans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)C1(C#N)CCC1
InChIInChI=1S/C17H17F3N2O/c1-22(16(10-21)7-4-8-16)15(23)13-9-12(13)11-5-2-3-6-14(11)17(18,19)20/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyRZHJSKZLXUBOJB-QWHCGFSZSA-N
MW322.33 g/mol
LogP3.71
Rot. Bonds3

About trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 96997631) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID96997631
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)C1(C#N)CCC1
InChIInChI=1S/C17H17F3N2O/c1-22(16(10-21)7-4-8-16)15(23)13-9-12(13)11-5-2-3-6-14(11)17(18,19)20/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-,13+/m0/s1
InChIKeyRZHJSKZLXUBOJB-QWHCGFSZSA-N
XLogP3.71
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cycloheptyl-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 112806629
N,N-dipropyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78832857
3-[methyl-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 75495592
N-methyl-N-piperidin-4-yl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119443435
4-[methyl-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 96545552
1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 124700304
cis-(1R,2S)-N'-acetyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 95907598
2-[2-methoxyethyl-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 119188956
(3,5-dimethylpiperidin-1-yl)-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86914418
2-(2-chlorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 55550792
cis-(1R,2S)-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 124829902
2-methyl-5-[[methyl-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 125119372

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 96997631) is trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CN(C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)C1(C#N)CCC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is RZHJSKZLXUBOJB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-22(16(10-21)7-4-8-16)15(23)13-9-12(13)11-5-2-3-6-14(11)17(18,19)20/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 322.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclobutyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 96997631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).