tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate

C24H27F3N2O3 — CID 118222684

IUPACtert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate
SMILESCN(C(=O)C(NC(=O)OC(C)(C)C)C1CC1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H27F3N2O3/c1-23(2,3)32-22(31)28-20(16-8-9-16)21(30)29(4)19-7-5-6-17(14-19)15-10-12-18(13-11-15)24(25,26)27/h5-7,10-14,16,20H,8-9H2,1-4H3,(H,28,31)
InChIKeySGUDNMNPMMGUPR-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate (PubChem CID 118222684) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate
PubChem CID118222684
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate
SMILESCN(C(=O)C(NC(=O)OC(C)(C)C)C1CC1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H27F3N2O3/c1-23(2,3)32-22(31)28-20(16-8-9-16)21(30)29(4)19-7-5-6-17(14-19)15-10-12-18(13-11-15)24(25,26)27/h5-7,10-14,16,20H,8-9H2,1-4H3,(H,28,31)
InChIKeySGUDNMNPMMGUPR-UHFFFAOYSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate (CID 118222684) is tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate is CN(C(=O)C(NC(=O)OC(C)(C)C)C1CC1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is SGUDNMNPMMGUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-23(2,3)32-22(31)28-20(16-8-9-16)21(30)29(4)19-7-5-6-17(14-19)15-10-12-18(13-11-15)24(25,26)27/h5-7,10-14,16,20H,8-9H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 448.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 118222684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).