benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

C35H43F2N5O5 — CID 66691654

IUPACbenzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
SMILESCc1cc([C@H]2CN(c3ncc(OCCC4CCN(C(=O)OCc5ccccc5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C35H43F2N5O5/c1-23-16-27(30(37)17-29(23)36)28-20-42(21-31(28)40-33(43)47-35(2,3)4)32-38-18-26(19-39-32)45-15-12-24-10-13-41(14-11-24)34(44)46-22-25-8-6-5-7-9-25/h5-9,16-19,24,28,31H,10-15,20-22H2,1-4H3,(H,40,43)/t28-,31+/m1/s1
InChIKeyDJIBUHXGQRCYLD-MVSFAKPFSA-N
MW651.76 g/mol
LogP6.38
Rot. Bonds9

About benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 66691654) has the molecular formula C35H43F2N5O5 and a molecular weight of 651.76 g/mol. Its IUPAC name is benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID66691654
Molecular FormulaC35H43F2N5O5
Molecular Weight651.76 g/mol
Exact Mass651.32
IUPAC Namebenzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
SMILESCc1cc([C@H]2CN(c3ncc(OCCC4CCN(C(=O)OCc5ccccc5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C35H43F2N5O5/c1-23-16-27(30(37)17-29(23)36)28-20-42(21-31(28)40-33(43)47-35(2,3)4)32-38-18-26(19-39-32)45-15-12-24-10-13-41(14-11-24)34(44)46-22-25-8-6-5-7-9-25/h5-9,16-19,24,28,31H,10-15,20-22H2,1-4H3,(H,40,43)/t28-,31+/m1/s1
InChIKeyDJIBUHXGQRCYLD-MVSFAKPFSA-N
XLogP6.38
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (CID 66691654) is benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is Cc1cc([C@H]2CN(c3ncc(OCCC4CCN(C(=O)OCc5ccccc5)CC4)cn3)C[C@@H]2NC(=O)OC(C)(C)C)c(F)cc1F.
What is the InChIKey of benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is DJIBUHXGQRCYLD-MVSFAKPFSA-N. The full InChI is InChI=1S/C35H43F2N5O5/c1-23-16-27(30(37)17-29(23)36)28-20-42(21-31(28)40-33(43)47-35(2,3)4)32-38-18-26(19-39-32)45-15-12-24-10-13-41(14-11-24)34(44)46-22-25-8-6-5-7-9-25/h5-9,16-19,24,28,31H,10-15,20-22H2,1-4H3,(H,40,43)/t28-,31+/m1/s1.
What are the key properties of benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 651.76 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66691654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).