trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C18H22F3NO3 — CID 166315950

IUPACtrans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC1(C)OCCOC1CNC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-17(2)15(24-7-8-25-17)10-22-16(23)13-9-12(13)11-5-3-4-6-14(11)18(19,20)21/h3-6,12-13,15H,7-10H2,1-2H3,(H,22,23)/t12-,13+,15?/m0/s1
InChIKeyMCJNLPINXJJOCI-IKCIUXDWSA-N
MW357.37 g/mol
LogP3.12
Rot. Bonds4

About trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 166315950) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID166315950
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nametrans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCC1(C)OCCOC1CNC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-17(2)15(24-7-8-25-17)10-22-16(23)13-9-12(13)11-5-3-4-6-14(11)18(19,20)21/h3-6,12-13,15H,7-10H2,1-2H3,(H,22,23)/t12-,13+,15?/m0/s1
InChIKeyMCJNLPINXJJOCI-IKCIUXDWSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxypropyl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78856114
cis-(1R,2S)-N'-acetyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 95907598
3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119176944
4-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
CID 129415418
trans-(1S,2S)-N-(2-sulfamoylethyl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96559310
methyl 6-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoate
CID 86914458
(2S)-2-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 99849440
1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 124700304
cis-(1R,2S)-2-[2-(trifluoromethyl)phenyl]-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 97185406
trans-(1S,2S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96999756
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134009995
trans-(1R,2R)-N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 97258880

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 166315950) is trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CC1(C)OCCOC1CNC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is MCJNLPINXJJOCI-IKCIUXDWSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(2)15(24-7-8-25-17)10-22-16(23)13-9-12(13)11-5-3-4-6-14(11)18(19,20)21/h3-6,12-13,15H,7-10H2,1-2H3,(H,22,23)/t12-,13+,15?/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(3,3-dimethyl-1,4-dioxan-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166315950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).