pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate

C29H36F2N4O4 — CID 142753335

IUPACpentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate
SMILESCCCCCOC(=O)Nc1c(F)cc(OCCCC2CCN(c3ncc(-c4ccc(C)o4)cn3)CC2)cc1F
InChIInChI=1S/C29H36F2N4O4/c1-3-4-5-14-38-29(36)34-27-24(30)16-23(17-25(27)31)37-15-6-7-21-10-12-35(13-11-21)28-32-18-22(19-33-28)26-9-8-20(2)39-26/h8-9,16-19,21H,3-7,10-15H2,1-2H3,(H,34,36)
InChIKeyMARMQBRSMLPSOT-UHFFFAOYSA-N
MW542.63 g/mol
LogP7.14
Rot. Bonds12

About pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate

pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate (PubChem CID 142753335) has the molecular formula C29H36F2N4O4 and a molecular weight of 542.63 g/mol. Its IUPAC name is pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate.

Molecular Properties

Compound Namepentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate
PubChem CID142753335
Molecular FormulaC29H36F2N4O4
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Namepentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate
SMILESCCCCCOC(=O)Nc1c(F)cc(OCCCC2CCN(c3ncc(-c4ccc(C)o4)cn3)CC2)cc1F
InChIInChI=1S/C29H36F2N4O4/c1-3-4-5-14-38-29(36)34-27-24(30)16-23(17-25(27)31)37-15-6-7-21-10-12-35(13-11-21)28-32-18-22(19-33-28)26-9-8-20(2)39-26/h8-9,16-19,21H,3-7,10-15H2,1-2H3,(H,34,36)
InChIKeyMARMQBRSMLPSOT-UHFFFAOYSA-N
XLogP7.14
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate?
The IUPAC name of pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate (CID 142753335) is pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate.
What is the SMILES notation for pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate?
The canonical SMILES for pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate is CCCCCOC(=O)Nc1c(F)cc(OCCCC2CCN(c3ncc(-c4ccc(C)o4)cn3)CC2)cc1F.
What is the InChIKey of pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate?
The InChIKey is MARMQBRSMLPSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O4/c1-3-4-5-14-38-29(36)34-27-24(30)16-23(17-25(27)31)37-15-6-7-21-10-12-35(13-11-21)28-32-18-22(19-33-28)26-9-8-20(2)39-26/h8-9,16-19,21H,3-7,10-15H2,1-2H3,(H,34,36).
What are the key properties of pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate?
pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate has a molecular weight of 542.63 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate is sourced from PubChem (CID 142753335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).