trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C20H18F3NO3 — CID 124736631

IUPACtrans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18F3NO3/c1-11(12-6-7-17-18(8-12)27-10-26-17)24-19(25)15-9-14(15)13-4-2-3-5-16(13)20(21,22)23/h2-8,11,14-15H,9-10H2,1H3,(H,24,25)/t11-,14-,15+/m0/s1
InChIKeyPBDXRWZUWYIUIN-TUKIKUTGSA-N
MW377.36 g/mol
LogP4.41
Rot. Bonds4

About trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 124736631) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID124736631
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nametrans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18F3NO3/c1-11(12-6-7-17-18(8-12)27-10-26-17)24-19(25)15-9-14(15)13-4-2-3-5-16(13)20(21,22)23/h2-8,11,14-15H,9-10H2,1H3,(H,24,25)/t11-,14-,15+/m0/s1
InChIKeyPBDXRWZUWYIUIN-TUKIKUTGSA-N
XLogP4.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 99849440
N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 71685222
cis-(1R,2S)-N'-acetyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 95907598
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56507494
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
cis-(1R,2S)-N'-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 97004714
N'-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 71899915
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 112806379
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
3-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119699854

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 124736631) is trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is PBDXRWZUWYIUIN-TUKIKUTGSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-11(12-6-7-17-18(8-12)27-10-26-17)24-19(25)15-9-14(15)13-4-2-3-5-16(13)20(21,22)23/h2-8,11,14-15H,9-10H2,1H3,(H,24,25)/t11-,14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 377.36 g/mol, XLogP of 4.41, 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-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 124736631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).