tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate

C40H43Cl2F2N5O6 — CID 142696502

IUPACtert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIInChI=1S/C40H43Cl2F2N5O6/c1-23(50)45-15-13-24-5-9-31(41)26(17-24)20-49(27-7-8-27)38(51)30-21-48(39(52)54-40(2,3)4)16-14-29(30)25-6-12-35(46-19-25)53-22-28-18-34(47-55-28)36-32(43)10-11-33(44)37(36)42/h5-6,9-12,17-19,27,29-30H,7-8,13-16,20-22H2,1-4H3,(H,45,50)
InChIKeyZNFBTUNUDINMBU-UHFFFAOYSA-N
MW798.71 g/mol
LogP8.11
Rot. Bonds12

About tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 142696502) has the molecular formula C40H43Cl2F2N5O6 and a molecular weight of 798.71 g/mol. Its IUPAC name is tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID142696502
Molecular FormulaC40H43Cl2F2N5O6
Molecular Weight798.71 g/mol
Exact Mass797.26
IUPAC Nametert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIInChI=1S/C40H43Cl2F2N5O6/c1-23(50)45-15-13-24-5-9-31(41)26(17-24)20-49(27-7-8-27)38(51)30-21-48(39(52)54-40(2,3)4)16-14-29(30)25-6-12-35(46-19-25)53-22-28-18-34(47-55-28)36-32(43)10-11-33(44)37(36)42/h5-6,9-12,17-19,27,29-30H,7-8,13-16,20-22H2,1-4H3,(H,45,50)
InChIKeyZNFBTUNUDINMBU-UHFFFAOYSA-N
XLogP8.11
TPSA127.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.71
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate (CID 142696502) is tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate is CC(=O)NCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1.
What is the InChIKey of tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is ZNFBTUNUDINMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2F2N5O6/c1-23(50)45-15-13-24-5-9-31(41)26(17-24)20-49(27-7-8-27)38(51)30-21-48(39(52)54-40(2,3)4)16-14-29(30)25-6-12-35(46-19-25)53-22-28-18-34(47-55-28)36-32(43)10-11-33(44)37(36)42/h5-6,9-12,17-19,27,29-30H,7-8,13-16,20-22H2,1-4H3,(H,45,50).
What are the key properties of tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 798.71 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl-cyclopropylcarbamoyl]-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 142696502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).