(1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C37H37Cl2F2N3O4 — CID 24742989

IUPAC(1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@H]3CC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C37H37Cl2F2N3O4/c1-46-15-14-21-2-10-29(38)23(16-21)19-44(25-6-7-25)37(45)34-28(17-24-5-13-32(34)42-24)22-3-8-26(9-4-22)47-20-27-18-33(43-48-27)35-30(40)11-12-31(41)36(35)39/h2-4,8-12,16,18,24-25,28,32,34,42H,5-7,13-15,17,19-20H2,1H3/t24-,28-,32-,34-/m1/s1
InChIKeyQHOCINHHOAYGBO-CPQHUEKRSA-N
MW696.62 g/mol
LogP8.11
Rot. Bonds12

About (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 24742989) has the molecular formula C37H37Cl2F2N3O4 and a molecular weight of 696.62 g/mol. Its IUPAC name is (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID24742989
Molecular FormulaC37H37Cl2F2N3O4
Molecular Weight696.62 g/mol
Exact Mass695.21
IUPAC Name(1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@H]3CC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C37H37Cl2F2N3O4/c1-46-15-14-21-2-10-29(38)23(16-21)19-44(25-6-7-25)37(45)34-28(17-24-5-13-32(34)42-24)22-3-8-26(9-4-22)47-20-27-18-33(43-48-27)35-30(40)11-12-31(41)36(35)39/h2-4,8-12,16,18,24-25,28,32,34,42H,5-7,13-15,17,19-20H2,1H3/t24-,28-,32-,34-/m1/s1
InChIKeyQHOCINHHOAYGBO-CPQHUEKRSA-N
XLogP8.11
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.62
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 24742989) is (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@H]3CC[C@H]2N3)C2CC2)c1.
What is the InChIKey of (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is QHOCINHHOAYGBO-CPQHUEKRSA-N. The full InChI is InChI=1S/C37H37Cl2F2N3O4/c1-46-15-14-21-2-10-29(38)23(16-21)19-44(25-6-7-25)37(45)34-28(17-24-5-13-32(34)42-24)22-3-8-26(9-4-22)47-20-27-18-33(43-48-27)35-30(40)11-12-31(41)36(35)39/h2-4,8-12,16,18,24-25,28,32,34,42H,5-7,13-15,17,19-20H2,1H3/t24-,28-,32-,34-/m1/s1.
What are the key properties of (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 696.62 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 24742989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).