tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate

C36H41F6N5O5 — CID 131981530

IUPACtert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1C1=NCC=C(c2ccc(OC/C=C/c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C36H41F6N5O5/c1-33(2,3)51-31(48)45-30(46-32(49)52-34(4,5)6)47-18-8-13-27(47)29-43-17-16-26(44-29)23-14-15-28(25(21-23)36(40,41)42)50-19-9-11-22-10-7-12-24(20-22)35(37,38)39/h7,9-12,14-16,20-21,27H,8,13,17-19H2,1-6H3,(H,43,44)(H,45,46,48,49)/b11-9+
InChIKeySHGUHHIVZVUAEP-PKNBQFBNSA-N
MW737.74 g/mol
LogP8.44
Rot. Bonds6

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 131981530) has the molecular formula C36H41F6N5O5 and a molecular weight of 737.74 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
PubChem CID131981530
Molecular FormulaC36H41F6N5O5
Molecular Weight737.74 g/mol
Exact Mass737.30
IUPAC Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1C1=NCC=C(c2ccc(OC/C=C/c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C36H41F6N5O5/c1-33(2,3)51-31(48)45-30(46-32(49)52-34(4,5)6)47-18-8-13-27(47)29-43-17-16-26(44-29)23-14-15-28(25(21-23)36(40,41)42)50-19-9-11-22-10-7-12-24(20-22)35(37,38)39/h7,9-12,14-16,20-21,27H,8,13,17-19H2,1-6H3,(H,43,44)(H,45,46,48,49)/b11-9+
InChIKeySHGUHHIVZVUAEP-PKNBQFBNSA-N
XLogP8.44
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 131981530) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1C1=NCC=C(c2ccc(OC/C=C/c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)N1.
What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The InChIKey is SHGUHHIVZVUAEP-PKNBQFBNSA-N. The full InChI is InChI=1S/C36H41F6N5O5/c1-33(2,3)51-31(48)45-30(46-32(49)52-34(4,5)6)47-18-8-13-27(47)29-43-17-16-26(44-29)23-14-15-28(25(21-23)36(40,41)42)50-19-9-11-22-10-7-12-24(20-22)35(37,38)39/h7,9-12,14-16,20-21,27H,8,13,17-19H2,1-6H3,(H,43,44)(H,45,46,48,49)/b11-9+.
What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 737.74 g/mol, XLogP of 8.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 131981530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).