methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate

C16H18F4N2O3 — CID 97332421

IUPACmethyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N[C@H](C2CCCC2)C(F)(F)F)c1
InChIInChI=1S/C16H18F4N2O3/c1-25-14(23)10-6-7-11(17)12(8-10)21-15(24)22-13(16(18,19)20)9-4-2-3-5-9/h6-9,13H,2-5H2,1H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyXQYLWTPHARBSLD-CYBMUJFWSA-N
MW362.32 g/mol
LogP3.85
Rot. Bonds4

About methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate

methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate (PubChem CID 97332421) has the molecular formula C16H18F4N2O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate
PubChem CID97332421
Molecular FormulaC16H18F4N2O3
Molecular Weight362.32 g/mol
Exact Mass362.13
IUPAC Namemethyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N[C@H](C2CCCC2)C(F)(F)F)c1
InChIInChI=1S/C16H18F4N2O3/c1-25-14(23)10-6-7-11(17)12(8-10)21-15(24)22-13(16(18,19)20)9-4-2-3-5-9/h6-9,13H,2-5H2,1H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyXQYLWTPHARBSLD-CYBMUJFWSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate (CID 97332421) is methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)N[C@H](C2CCCC2)C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate?
The InChIKey is XQYLWTPHARBSLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F4N2O3/c1-25-14(23)10-6-7-11(17)12(8-10)21-15(24)22-13(16(18,19)20)9-4-2-3-5-9/h6-9,13H,2-5H2,1H3,(H2,21,22,24)/t13-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate?
methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate has a molecular weight of 362.32 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate is sourced from PubChem (CID 97332421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).