tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

C41H44Cl2F2N4O6 — CID 90866433

IUPACtert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C41H44Cl2F2N4O6/c1-41(2,3)54-40(52)48-18-17-30(25-7-11-28(12-8-25)53-23-29-20-35(47-55-29)37-33(44)14-15-34(45)38(37)43)31(22-48)39(51)49(27-9-10-27)21-26-19-24(5-13-32(26)42)6-16-36(50)46-4/h5,7-8,11-15,19-20,27,30-31H,6,9-10,16-18,21-23H2,1-4H3,(H,46,50)/t30-,31+/m1/s1
InChIKeyBSMIDLHDBKUZJJ-JSOSNVBQSA-N
MW797.73 g/mol
LogP8.72
Rot. Bonds12

About tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (PubChem CID 90866433) has the molecular formula C41H44Cl2F2N4O6 and a molecular weight of 797.73 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
PubChem CID90866433
Molecular FormulaC41H44Cl2F2N4O6
Molecular Weight797.73 g/mol
Exact Mass796.26
IUPAC Nametert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C41H44Cl2F2N4O6/c1-41(2,3)54-40(52)48-18-17-30(25-7-11-28(12-8-25)53-23-29-20-35(47-55-29)37-33(44)14-15-34(45)38(37)43)31(22-48)39(51)49(27-9-10-27)21-26-19-24(5-13-32(26)42)6-16-36(50)46-4/h5,7-8,11-15,19-20,27,30-31H,6,9-10,16-18,21-23H2,1-4H3,(H,46,50)/t30-,31+/m1/s1
InChIKeyBSMIDLHDBKUZJJ-JSOSNVBQSA-N
XLogP8.72
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.73
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (CID 90866433) is tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is CNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1.
What is the InChIKey of tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is BSMIDLHDBKUZJJ-JSOSNVBQSA-N. The full InChI is InChI=1S/C41H44Cl2F2N4O6/c1-41(2,3)54-40(52)48-18-17-30(25-7-11-28(12-8-25)53-23-29-20-35(47-55-29)37-33(44)14-15-34(45)38(37)43)31(22-48)39(51)49(27-9-10-27)21-26-19-24(5-13-32(26)42)6-16-36(50)46-4/h5,7-8,11-15,19-20,27,30-31H,6,9-10,16-18,21-23H2,1-4H3,(H,46,50)/t30-,31+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 797.73 g/mol, XLogP of 8.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90866433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).