methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate

C35H34Cl2F2N4O5 — CID 52945479

IUPACmethyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C35H34Cl2F2N4O5/c1-46-35(45)41-16-20-2-9-28(36)22(14-20)18-43(23-5-6-23)34(44)27-17-40-13-12-26(27)21-3-7-24(8-4-21)47-19-25-15-31(42-48-25)32-29(38)10-11-30(39)33(32)37/h2-4,7-11,14-15,23,26-27,40H,5-6,12-13,16-19H2,1H3,(H,41,45)/t26-,27+/m1/s1
InChIKeyKHSXQDCDBJMHDO-SXOMAYOGSA-N
MW699.58 g/mol
LogP7.25
Rot. Bonds11

About methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate

methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate (PubChem CID 52945479) has the molecular formula C35H34Cl2F2N4O5 and a molecular weight of 699.58 g/mol. Its IUPAC name is methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate
PubChem CID52945479
Molecular FormulaC35H34Cl2F2N4O5
Molecular Weight699.58 g/mol
Exact Mass698.19
IUPAC Namemethyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C35H34Cl2F2N4O5/c1-46-35(45)41-16-20-2-9-28(36)22(14-20)18-43(23-5-6-23)34(44)27-17-40-13-12-26(27)21-3-7-24(8-4-21)47-19-25-15-31(42-48-25)32-29(38)10-11-30(39)33(32)37/h2-4,7-11,14-15,23,26-27,40H,5-6,12-13,16-19H2,1H3,(H,41,45)/t26-,27+/m1/s1
InChIKeyKHSXQDCDBJMHDO-SXOMAYOGSA-N
XLogP7.25
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.58
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate (CID 52945479) is methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1.
What is the InChIKey of methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is KHSXQDCDBJMHDO-SXOMAYOGSA-N. The full InChI is InChI=1S/C35H34Cl2F2N4O5/c1-46-35(45)41-16-20-2-9-28(36)22(14-20)18-43(23-5-6-23)34(44)27-17-40-13-12-26(27)21-3-7-24(8-4-21)47-19-25-15-31(42-48-25)32-29(38)10-11-30(39)33(32)37/h2-4,7-11,14-15,23,26-27,40H,5-6,12-13,16-19H2,1H3,(H,41,45)/t26-,27+/m1/s1.
What are the key properties of methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate?
methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 699.58 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-chloro-3-[[[(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-3-carbonyl]-cyclopropylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 52945479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).