methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate

C15H19F3N2O3 — CID 141361889

IUPACmethyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate
SMILESCCC(CC)Nc1cc(C(N)=O)c(C(F)(F)F)c(C(=O)OC)c1
InChIInChI=1S/C15H19F3N2O3/c1-4-8(5-2)20-9-6-10(13(19)21)12(15(16,17)18)11(7-9)14(22)23-3/h6-8,20H,4-5H2,1-3H3,(H2,19,21)
InChIKeyCQOZDAJCMLCRSJ-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.19
Rot. Bonds6

About methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate

methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate (PubChem CID 141361889) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate
PubChem CID141361889
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Namemethyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate
SMILESCCC(CC)Nc1cc(C(N)=O)c(C(F)(F)F)c(C(=O)OC)c1
InChIInChI=1S/C15H19F3N2O3/c1-4-8(5-2)20-9-6-10(13(19)21)12(15(16,17)18)11(7-9)14(22)23-3/h6-8,20H,4-5H2,1-3H3,(H2,19,21)
InChIKeyCQOZDAJCMLCRSJ-UHFFFAOYSA-N
XLogP3.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate
CID 67403888
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
5-methoxy-2,3-bis(trifluoromethyl)benzamide
CID 118854542
methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
CID 47146282
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
methyl 3-iodo-2-(trifluoromethyl)benzoate
CID 91882314
methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate
CID 106184215
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858
2-methyl-5-[[(2R,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821197

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate (CID 141361889) is methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate is CCC(CC)Nc1cc(C(N)=O)c(C(F)(F)F)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate?
The InChIKey is CQOZDAJCMLCRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-4-8(5-2)20-9-6-10(13(19)21)12(15(16,17)18)11(7-9)14(22)23-3/h6-8,20H,4-5H2,1-3H3,(H2,19,21).
What are the key properties of methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate?
methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate has a molecular weight of 332.32 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 141361889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).