(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate

C22H23F3N2O3 — CID 45109075

IUPAC(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate
SMILESCC(C)(C)c1ccc(COC(=O)NNC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)17-10-7-16(8-11-17)14-30-20(29)27-26-19(28)12-9-15-5-4-6-18(13-15)22(23,24)25/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)/b12-9+
InChIKeyCMLSBWYCMFRONG-FMIVXFBMSA-N
MW420.43 g/mol
LogP4.97
Rot. Bonds4

About (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate

(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate (PubChem CID 45109075) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate
PubChem CID45109075
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate
SMILESCC(C)(C)c1ccc(COC(=O)NNC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)17-10-7-16(8-11-17)14-30-20(29)27-26-19(28)12-9-15-5-4-6-18(13-15)22(23,24)25/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)/b12-9+
InChIKeyCMLSBWYCMFRONG-FMIVXFBMSA-N
XLogP4.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enehydrazide
CID 26840117
2-methyl-N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
CID 9220913
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 55584239
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2539402
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(2S)-2-(2-fluorophenoxy)-N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]propanehydrazide
CID 7910893

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate?
The IUPAC name of (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate (CID 45109075) is (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate.
What is the SMILES notation for (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate?
The canonical SMILES for (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate is CC(C)(C)c1ccc(COC(=O)NNC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate?
The InChIKey is CMLSBWYCMFRONG-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-21(2,3)17-10-7-16(8-11-17)14-30-20(29)27-26-19(28)12-9-15-5-4-6-18(13-15)22(23,24)25/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)/b12-9+.
What are the key properties of (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate?
(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate has a molecular weight of 420.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate is sourced from PubChem (CID 45109075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).