tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C20H20F3N3O3 — CID 55971129

IUPACtert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C20H20F3N3O3/c1-19(2,3)29-18(28)26-15-8-7-14(20(21,22)23)11-16(15)25-17(27)9-6-13-5-4-10-24-12-13/h4-12H,1-3H3,(H,25,27)(H,26,28)/b9-6+
InChIKeyXKQFQOFDDSHSNJ-RMKNXTFCSA-N
MW407.39 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 55971129) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID55971129
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Nametert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C20H20F3N3O3/c1-19(2,3)29-18(28)26-15-8-7-14(20(21,22)23)11-16(15)25-17(27)9-6-13-5-4-10-24-12-13/h4-12H,1-3H3,(H,25,27)(H,26,28)/b9-6+
InChIKeyXKQFQOFDDSHSNJ-RMKNXTFCSA-N
XLogP5.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970240
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
(E)-N-(2,4-difluorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148193
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43169386
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
(E)-N-(2-ethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 55971129) is tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cccnc1.
What is the InChIKey of tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XKQFQOFDDSHSNJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-19(2,3)29-18(28)26-15-8-7-14(20(21,22)23)11-16(15)25-17(27)9-6-13-5-4-10-24-12-13/h4-12H,1-3H3,(H,25,27)(H,26,28)/b9-6+.
What are the key properties of tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 407.39 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 55971129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).