2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C17H18F3NO3 — CID 119181796

IUPAC2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(c1cccc(C(F)(F)F)c1)N(C(=O)C1CC1C(=O)O)C1CC1
InChIInChI=1S/C17H18F3NO3/c1-9(10-3-2-4-11(7-10)17(18,19)20)21(12-5-6-12)15(22)13-8-14(13)16(23)24/h2-4,7,9,12-14H,5-6,8H2,1H3,(H,23,24)
InChIKeyVKEQHURIPPZWJH-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.48
Rot. Bonds5

About 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119181796) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119181796
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(c1cccc(C(F)(F)F)c1)N(C(=O)C1CC1C(=O)O)C1CC1
InChIInChI=1S/C17H18F3NO3/c1-9(10-3-2-4-11(7-10)17(18,19)20)21(12-5-6-12)15(22)13-8-14(13)16(23)24/h2-4,7,9,12-14H,5-6,8H2,1H3,(H,23,24)
InChIKeyVKEQHURIPPZWJH-UHFFFAOYSA-N
XLogP3.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-N-cyclopropyl-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120624126
N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119297142
3-amino-N-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 99849482
4-amino-N-cyclopropyl-3-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 120589542
N-cyclopropyl-3-(2-hydroxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 112820407
2-(benzotriazol-1-yl)-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 56684344
N-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 52573052
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 56684341
N-cyclopropyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 52573051
N-cyclopropyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55594692
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
N-cyclopropyl-1,3,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 55593905

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 119181796) is 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid is CC(c1cccc(C(F)(F)F)c1)N(C(=O)C1CC1C(=O)O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VKEQHURIPPZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-9(10-3-2-4-11(7-10)17(18,19)20)21(12-5-6-12)15(22)13-8-14(13)16(23)24/h2-4,7,9,12-14H,5-6,8H2,1H3,(H,23,24).
What are the key properties of 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119181796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).