[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C19H23F3N2O4 — CID 7880431

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O4/c1-12-4-2-3-5-15(12)24-16(25)11-28-17(26)10-23-18(27)13-6-8-14(9-7-13)19(20,21)22/h6-9,12,15H,2-5,10-11H2,1H3,(H,23,27)(H,24,25)/t12-,15-/m0/s1
InChIKeyCPSJQLKPCVVWIV-WFASDCNBSA-N
MW400.40 g/mol
LogP2.67
Rot. Bonds6

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 7880431) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID7880431
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O4/c1-12-4-2-3-5-15(12)24-16(25)11-28-17(26)10-23-18(27)13-6-8-14(9-7-13)19(20,21)22/h6-9,12,15H,2-5,10-11H2,1H3,(H,23,27)(H,24,25)/t12-,15-/m0/s1
InChIKeyCPSJQLKPCVVWIV-WFASDCNBSA-N
XLogP2.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7415896
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 42964960
[2-(cyclopropylamino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880563
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880469
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7415886
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 11915778
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 46791737
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
CID 8573104
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 7880431) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is CPSJQLKPCVVWIV-WFASDCNBSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-12-4-2-3-5-15(12)24-16(25)11-28-17(26)10-23-18(27)13-6-8-14(9-7-13)19(20,21)22/h6-9,12,15H,2-5,10-11H2,1H3,(H,23,27)(H,24,25)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 400.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 7880431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).