benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C35H41F3N6O5 — CID 78059638

IUPACbenzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)C2)nc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H41F3N6O5/c1-5-44(24-11-13-42(14-12-24)34(47)48-21-22-9-7-6-8-10-22)31(45)23-17-39-32(40-18-23)43-19-26(25-15-28(37)29(38)16-27(25)36)30(20-43)41-33(46)49-35(2,3)4/h6-10,15-18,24,26,30H,5,11-14,19-21H2,1-4H3,(H,41,46)
InChIKeyJLEZFSRTKOONHQ-UHFFFAOYSA-N
MW682.74 g/mol
LogP5.65
Rot. Bonds8

About benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 78059638) has the molecular formula C35H41F3N6O5 and a molecular weight of 682.74 g/mol. Its IUPAC name is benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID78059638
Molecular FormulaC35H41F3N6O5
Molecular Weight682.74 g/mol
Exact Mass682.31
IUPAC Namebenzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)C2)nc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H41F3N6O5/c1-5-44(24-11-13-42(14-12-24)34(47)48-21-22-9-7-6-8-10-22)31(45)23-17-39-32(40-18-23)43-19-26(25-15-28(37)29(38)16-27(25)36)30(20-43)41-33(46)49-35(2,3)4/h6-10,15-18,24,26,30H,5,11-14,19-21H2,1-4H3,(H,41,46)
InChIKeyJLEZFSRTKOONHQ-UHFFFAOYSA-N
XLogP5.65
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate 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 benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 78059638) is benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CCN(C(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)C2)nc1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is JLEZFSRTKOONHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O5/c1-5-44(24-11-13-42(14-12-24)34(47)48-21-22-9-7-6-8-10-22)31(45)23-17-39-32(40-18-23)43-19-26(25-15-28(37)29(38)16-27(25)36)30(20-43)41-33(46)49-35(2,3)4/h6-10,15-18,24,26,30H,5,11-14,19-21H2,1-4H3,(H,41,46).
What are the key properties of benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 682.74 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 78059638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).