tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate

C21H23F3N2O4 — CID 31166027

IUPACtert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C21H23F3N2O4/c1-20(2,3)30-19(28)26-16-6-4-5-15(11-16)18(27)25-12-14-7-9-17(10-8-14)29-13-21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQKPLXTNKQRPIDS-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate (PubChem CID 31166027) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
PubChem CID31166027
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Nametert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C21H23F3N2O4/c1-20(2,3)30-19(28)26-16-6-4-5-15(11-16)18(27)25-12-14-7-9-17(10-8-14)29-13-21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQKPLXTNKQRPIDS-UHFFFAOYSA-N
XLogP4.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
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CID 24536954
tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
CID 141021076
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
tert-butyl N-[3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 46470838
tert-butyl N-[3-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]carbamate
CID 8935828
tert-butyl N-[3-[(2-methoxy-4-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 55539748
3-acetamido-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 17403034
tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
CID 34555235
tert-butyl N-[3-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylcarbamoyl]phenyl]carbamate
CID 55894717
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3,5-difluoro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293255

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate (CID 31166027) is tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
The InChIKey is QKPLXTNKQRPIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-20(2,3)30-19(28)26-16-6-4-5-15(11-16)18(27)25-12-14-7-9-17(10-8-14)29-13-21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate has a molecular weight of 424.42 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 31166027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).