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

C33H46F3N5O4 — CID 131981340

IUPACtert-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
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1C1=NCC=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C33H46F3N5O4/c1-31(2,3)44-29(42)39-28(40-30(43)45-32(4,5)6)41-19-9-12-26(41)27-37-18-17-25(38-27)23-16-15-22(24(20-23)33(34,35)36)14-13-21-10-7-8-11-21/h15-17,20-21,26H,7-14,18-19H2,1-6H3,(H,37,38)(H,39,40,42,43)
InChIKeySBAZCLMCGCVYRS-UHFFFAOYSA-N
MW633.76 g/mol
LogP7.45
Rot. Bonds5

About 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

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 (PubChem CID 131981340) has the molecular formula C33H46F3N5O4 and a molecular weight of 633.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131981340
Molecular FormulaC33H46F3N5O4
Molecular Weight633.76 g/mol
Exact Mass633.35
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1C1=NCC=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C33H46F3N5O4/c1-31(2,3)44-29(42)39-28(40-30(43)45-32(4,5)6)41-19-9-12-26(41)27-37-18-17-25(38-27)23-16-15-22(24(20-23)33(34,35)36)14-13-21-10-7-8-11-21/h15-17,20-21,26H,7-14,18-19H2,1-6H3,(H,37,38)(H,39,40,42,43)
InChIKeySBAZCLMCGCVYRS-UHFFFAOYSA-N
XLogP7.45
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 57.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1C1=NCC=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)N1.
What is the InChIKey of 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?
The InChIKey is SBAZCLMCGCVYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F3N5O4/c1-31(2,3)44-29(42)39-28(40-30(43)45-32(4,5)6)41-19-9-12-26(41)27-37-18-17-25(38-27)23-16-15-22(24(20-23)33(34,35)36)14-13-21-10-7-8-11-21/h15-17,20-21,26H,7-14,18-19H2,1-6H3,(H,37,38)(H,39,40,42,43).
What are the key properties of 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?
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 has a molecular weight of 633.76 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131981340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).