(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide

C36H36Cl2F2N4O4 — CID 24742381

IUPAC(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCCNC(=O)c1ccc(Cl)c(C(C)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C36H36Cl2F2N4O4/c1-3-42-35(45)22-6-11-29(37)27(16-22)20(2)44(23-7-8-23)36(46)28-18-41-15-14-26(28)21-4-9-24(10-5-21)47-19-25-17-32(43-48-25)33-30(39)12-13-31(40)34(33)38/h4-6,9-13,16-17,20,23,26,28,41H,3,7-8,14-15,18-19H2,1-2H3,(H,42,45)/t20?,26-,28+/m1/s1
InChIKeyMBWDYAXAHUOVIC-DXIPVMJCSA-N
MW697.61 g/mol
LogP7.70
Rot. Bonds11

About (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide

(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 24742381) has the molecular formula C36H36Cl2F2N4O4 and a molecular weight of 697.61 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID24742381
Molecular FormulaC36H36Cl2F2N4O4
Molecular Weight697.61 g/mol
Exact Mass696.21
IUPAC Name(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCCNC(=O)c1ccc(Cl)c(C(C)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIInChI=1S/C36H36Cl2F2N4O4/c1-3-42-35(45)22-6-11-29(37)27(16-22)20(2)44(23-7-8-23)36(46)28-18-41-15-14-26(28)21-4-9-24(10-5-21)47-19-25-17-32(43-48-25)33-30(39)12-13-31(40)34(33)38/h4-6,9-13,16-17,20,23,26,28,41H,3,7-8,14-15,18-19H2,1-2H3,(H,42,45)/t20?,26-,28+/m1/s1
InChIKeyMBWDYAXAHUOVIC-DXIPVMJCSA-N
XLogP7.70
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.61
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide (CID 24742381) is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide is CCNC(=O)c1ccc(Cl)c(C(C)N(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1.
What is the InChIKey of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is MBWDYAXAHUOVIC-DXIPVMJCSA-N. The full InChI is InChI=1S/C36H36Cl2F2N4O4/c1-3-42-35(45)22-6-11-29(37)27(16-22)20(2)44(23-7-8-23)36(46)28-18-41-15-14-26(28)21-4-9-24(10-5-21)47-19-25-17-32(43-48-25)33-30(39)12-13-31(40)34(33)38/h4-6,9-13,16-17,20,23,26,28,41H,3,7-8,14-15,18-19H2,1-2H3,(H,42,45)/t20?,26-,28+/m1/s1.
What are the key properties of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 697.61 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[1-[2-chloro-5-(ethylcarbamoyl)phenyl]ethyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 24742381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).