4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid

C18H20F3NO4 — CID 120543133

IUPAC4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4/c19-18(20,21)12-3-1-11(2-4-12)13-9-14(13)15(23)22-10-17(16(24)25)5-7-26-8-6-17/h1-4,13-14H,5-10H2,(H,22,23)(H,24,25)
InChIKeyHKSUFZJKEYXORA-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.81
Rot. Bonds5

About 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543133) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543133
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4/c19-18(20,21)12-3-1-11(2-4-12)13-9-14(13)15(23)22-10-17(16(24)25)5-7-26-8-6-17/h1-4,13-14H,5-10H2,(H,22,23)(H,24,25)
InChIKeyHKSUFZJKEYXORA-UHFFFAOYSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542776
(2R)-N-propyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 130471039
4-[[[(1R,2R)-2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide
CID 95588541
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
CID 62906139
3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124702918
N-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134009742
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
N-(1-hydroxypropan-2-yl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78856627
N-tert-butyl-3-[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 78890969
2-(4-fluorophenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]cyclopropane-1-carboxamide
CID 51330819
4-[[[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxamide
CID 95776553

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120543133) is 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)C1CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is HKSUFZJKEYXORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4/c19-18(20,21)12-3-1-11(2-4-12)13-9-14(13)15(23)22-10-17(16(24)25)5-7-26-8-6-17/h1-4,13-14H,5-10H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 371.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).