tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate

C34H41BF3N5O3 — CID 145056885

IUPACtert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate
SMILESCCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4/C(=B/OC#N)NC(=O)OC(C)(C)C)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C34H41BF3N5O3/c1-5-6-8-23-10-12-24(13-11-23)14-15-25-16-17-26(21-27(25)34(36,37)38)28-18-19-40-30(41-28)29-9-7-20-43(29)31(35-45-22-39)42-32(44)46-33(2,3)4/h10-13,16-18,21,29H,5-9,14-15,19-20H2,1-4H3,(H,40,41)(H,42,44)
InChIKeyWHZTVZAOGZNCJU-UHFFFAOYSA-N
MW635.54 g/mol
LogP6.37
Rot. Bonds11

About tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate

tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate (PubChem CID 145056885) has the molecular formula C34H41BF3N5O3 and a molecular weight of 635.54 g/mol. Its IUPAC name is tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate
PubChem CID145056885
Molecular FormulaC34H41BF3N5O3
Molecular Weight635.54 g/mol
Exact Mass635.33
IUPAC Nametert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate
SMILESCCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4/C(=B/OC#N)NC(=O)OC(C)(C)C)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C34H41BF3N5O3/c1-5-6-8-23-10-12-24(13-11-23)14-15-25-16-17-26(21-27(25)34(36,37)38)28-18-19-40-30(41-28)29-9-7-20-43(29)31(35-45-22-39)42-32(44)46-33(2,3)4/h10-13,16-18,21,29H,5-9,14-15,19-20H2,1-4H3,(H,40,41)(H,42,44)
InChIKeyWHZTVZAOGZNCJU-UHFFFAOYSA-N
XLogP6.37
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 131981254
methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981255
tert-butyl N-[[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 131981340
methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981349
methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145056500
2-[6-[4-[2-(4-Butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
CID 145056599
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056635
2-[6-[4-[2-(4-Propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
CID 145056664
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056680
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056752
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056765
tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate
CID 145056772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate (CID 145056885) is tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate is CCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4/C(=B/OC#N)NC(=O)OC(C)(C)C)N3)cc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate?
The InChIKey is WHZTVZAOGZNCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BF3N5O3/c1-5-6-8-23-10-12-24(13-11-23)14-15-25-16-17-26(21-27(25)34(36,37)38)28-18-19-40-30(41-28)29-9-7-20-43(29)31(35-45-22-39)42-32(44)46-33(2,3)4/h10-13,16-18,21,29H,5-9,14-15,19-20H2,1-4H3,(H,40,41)(H,42,44).
What are the key properties of tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate?
tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate has a molecular weight of 635.54 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate is sourced from PubChem (CID 145056885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).