methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate

C18H19F6NO3 — CID 108767618

IUPACmethyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO3/c1-28-16(27)14-5-3-2-4-10(14)9-25-15(26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,10,14H,2-5,9H2,1H3,(H,25,26)
InChIKeySIDGZQSLKOVVKQ-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.43
Rot. Bonds4

About methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108767618) has the molecular formula C18H19F6NO3 and a molecular weight of 411.34 g/mol. Its IUPAC name is methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID108767618
Molecular FormulaC18H19F6NO3
Molecular Weight411.34 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F6NO3/c1-28-16(27)14-5-3-2-4-10(14)9-25-15(26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,10,14H,2-5,9H2,1H3,(H,25,26)
InChIKeySIDGZQSLKOVVKQ-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate (CID 108767618) is methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is SIDGZQSLKOVVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO3/c1-28-16(27)14-5-3-2-4-10(14)9-25-15(26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h6-8,10,14H,2-5,9H2,1H3,(H,25,26).
What are the key properties of methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108767618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).