(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide

C35H36Cl2F2N4O5 — CID 52945480

IUPAC(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C35H36Cl2F2N4O5/c1-46-14-2-3-24-15-22(29(36)19-43(24)45)18-42(23-6-7-23)35(44)28-17-40-13-12-27(28)21-4-8-25(9-5-21)47-20-26-16-32(41-48-26)33-30(38)10-11-31(39)34(33)37/h4-5,8-11,15-16,19,23,27-28,40H,2-3,6-7,12-14,17-18,20H2,1H3/t27-,28+/m1/s1
InChIKeyVRGWNMGTTZRHNU-IZLXSDGUSA-N
MW701.60 g/mol
LogP6.60
Rot. Bonds13

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

(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 52945480) has the molecular formula C35H36Cl2F2N4O5 and a molecular weight of 701.60 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-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-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID52945480
Molecular FormulaC35H36Cl2F2N4O5
Molecular Weight701.60 g/mol
Exact Mass700.20
IUPAC Name(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C35H36Cl2F2N4O5/c1-46-14-2-3-24-15-22(29(36)19-43(24)45)18-42(23-6-7-23)35(44)28-17-40-13-12-27(28)21-4-8-25(9-5-21)47-20-26-16-32(41-48-26)33-30(38)10-11-31(39)34(33)37/h4-5,8-11,15-16,19,23,27-28,40H,2-3,6-7,12-14,17-18,20H2,1H3/t27-,28+/m1/s1
InChIKeyVRGWNMGTTZRHNU-IZLXSDGUSA-N
XLogP6.60
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-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-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 52945480) is (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-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-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-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-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of (3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is VRGWNMGTTZRHNU-IZLXSDGUSA-N. The full InChI is InChI=1S/C35H36Cl2F2N4O5/c1-46-14-2-3-24-15-22(29(36)19-43(24)45)18-42(23-6-7-23)35(44)28-17-40-13-12-27(28)21-4-8-25(9-5-21)47-20-26-16-32(41-48-26)33-30(38)10-11-31(39)34(33)37/h4-5,8-11,15-16,19,23,27-28,40H,2-3,6-7,12-14,17-18,20H2,1H3/t27-,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-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide?
(3R,4S)-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 701.60 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 52945480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).