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

C37H48F3N5O4 — CID 131981254

IUPACtert-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
SMILESCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C37H48F3N5O4/c1-8-10-24-12-14-25(15-13-24)16-17-26-18-19-27(23-28(26)37(38,39)40)29-20-21-41-31(42-29)30-11-9-22-45(30)32(43-33(46)48-35(2,3)4)44-34(47)49-36(5,6)7/h12-15,18-20,23,30H,8-11,16-17,21-22H2,1-7H3,(H,41,42)(H,43,44,46,47)
InChIKeyCQHIUAXRDJDIKR-UHFFFAOYSA-N
MW683.82 g/mol
LogP8.07
Rot. Bonds7

About 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

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 (PubChem CID 131981254) has the molecular formula C37H48F3N5O4 and a molecular weight of 683.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131981254
Molecular FormulaC37H48F3N5O4
Molecular Weight683.82 g/mol
Exact Mass683.37
IUPAC Nametert-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
SMILESCCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C37H48F3N5O4/c1-8-10-24-12-14-25(15-13-24)16-17-26-18-19-27(23-28(26)37(38,39)40)29-20-21-41-31(42-29)30-11-9-22-45(30)32(43-33(46)48-35(2,3)4)44-34(47)49-36(5,6)7/h12-15,18-20,23,30H,8-11,16-17,21-22H2,1-7H3,(H,41,42)(H,43,44,46,47)
InChIKeyCQHIUAXRDJDIKR-UHFFFAOYSA-N
XLogP8.07
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N3)cc2C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is CQHIUAXRDJDIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3N5O4/c1-8-10-24-12-14-25(15-13-24)16-17-26-18-19-27(23-28(26)37(38,39)40)29-20-21-41-31(42-29)30-11-9-22-45(30)32(43-33(46)48-35(2,3)4)44-34(47)49-36(5,6)7/h12-15,18-20,23,30H,8-11,16-17,21-22H2,1-7H3,(H,41,42)(H,43,44,46,47).
What are the key properties of 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?
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 has a molecular weight of 683.82 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131981254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).