4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide

C36H35Cl2F2N3O4 — CID 24742217

IUPAC4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCNC2)C2CC2)c1
InChIInChI=1S/C36H35Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,41H,2-3,7-8,14-16,19-21H2,1H3
InChIKeyUAJYHZDMXWSQBM-UHFFFAOYSA-N
MW682.60 g/mol
LogP8.02
Rot. Bonds13

About 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide

4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 24742217) has the molecular formula C36H35Cl2F2N3O4 and a molecular weight of 682.60 g/mol. Its IUPAC name is 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID24742217
Molecular FormulaC36H35Cl2F2N3O4
Molecular Weight682.60 g/mol
Exact Mass681.20
IUPAC Name4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCNC2)C2CC2)c1
InChIInChI=1S/C36H35Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,41H,2-3,7-8,14-16,19-21H2,1H3
InChIKeyUAJYHZDMXWSQBM-UHFFFAOYSA-N
XLogP8.02
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide with MolForge

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Related Compounds

(3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-cyclopropylpiperidine-3-carboxamide
CID 24742297
(3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-yl)methyl)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamide
CID 24742462
(3R,4S)-N-(5-(2-acetamidoethyl)-2-chlorobenzyl)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamide
CID 24743241
methyl 4-chloro-3-(((3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-N-cyclopropylpiperidine-3-carboxamido)methyl)benzylcarbamate
CID 52945479
(3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isoxazol-5-yl)methoxy)pyridin-3-yl)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropylpiperidine-3-carboxamide
CID 52946692
(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
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-N-propylbenzamide
CID 178308954
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-N-(2-methylpropyl)benzamide
CID 178312679
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-N-propan-2-ylbenzamide
CID 178314667
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
CID 10349875
(3R,4S)-N-[1-[2-chloro-5-(cyclopropylcarbamoyl)phenyl]ethyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
CID 24742304
(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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 24742217) is 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCNC2)C2CC2)c1.
What is the InChIKey of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is UAJYHZDMXWSQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,41H,2-3,7-8,14-16,19-21H2,1H3.
What are the key properties of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide?
4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 682.60 g/mol, XLogP of 8.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 24742217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).