2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid

C20H25F3N2O3 — CID 129429825

IUPAC2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N2O3/c1-24(12-18(26)27)13-5-4-9-25(10-8-13)19(28)16-11-15(16)14-6-2-3-7-17(14)20(21,22)23/h2-3,6-7,13,15-16H,4-5,8-12H2,1H3,(H,26,27)/t13-,15-,16+/m1/s1
InChIKeyYMKPDAUNKPQYRD-BMFZPTHFSA-N
MW398.43 g/mol
LogP3.21
Rot. Bonds5

About 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid

2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid (PubChem CID 129429825) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid
PubChem CID129429825
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N2O3/c1-24(12-18(26)27)13-5-4-9-25(10-8-13)19(28)16-11-15(16)14-6-2-3-7-17(14)20(21,22)23/h2-3,6-7,13,15-16H,4-5,8-12H2,1H3,(H,26,27)/t13-,15-,16+/m1/s1
InChIKeyYMKPDAUNKPQYRD-BMFZPTHFSA-N
XLogP3.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

(4-hydroxypiperidin-1-yl)-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 110883937
(3,5-dimethylpiperidin-1-yl)-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86914418
piperazin-1-yl-[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124698455
(4-benzylpiperazin-1-yl)-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 97262774
N-cycloheptyl-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 112806629
4-hydroxy-1-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119250918
3-[methyl-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 75495592
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperidin-4-yl]methanone
CID 134042210
2-[2-methoxyethyl-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 119188956
2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167
2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399166
2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
CID 122012035

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid (CID 129429825) is 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid is CN(CC(=O)O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid?
The InChIKey is YMKPDAUNKPQYRD-BMFZPTHFSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-24(12-18(26)27)13-5-4-9-25(10-8-13)19(28)16-11-15(16)14-6-2-3-7-17(14)20(21,22)23/h2-3,6-7,13,15-16H,4-5,8-12H2,1H3,(H,26,27)/t13-,15-,16+/m1/s1.
What are the key properties of 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid?
2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid has a molecular weight of 398.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4R)-1-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129429825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).