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

C35H34Cl2F2N4O4 — CID 24742457

IUPAC4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCCCc1cc(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCNC2)C2CC2)c(Cl)cn1
InChIInChI=1S/C35H34Cl2F2N4O4/c1-45-14-2-3-23-15-22(29(36)18-41-23)19-43(24-6-7-24)35(44)28-17-40-13-12-27(28)21-4-8-25(9-5-21)46-20-26-16-32(42-47-26)33-30(38)10-11-31(39)34(33)37/h4-5,8-11,15-16,18,24,40H,2-3,6-7,12-14,17,19-20H2,1H3
InChIKeyNWRKBTAEQSAXPM-UHFFFAOYSA-N
MW683.58 g/mol
LogP7.42
Rot. Bonds13

About 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 24742457) has the molecular formula C35H34Cl2F2N4O4 and a molecular weight of 683.58 g/mol. Its IUPAC name is 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID24742457
Molecular FormulaC35H34Cl2F2N4O4
Molecular Weight683.58 g/mol
Exact Mass682.19
IUPAC Name4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCCCc1cc(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCNC2)C2CC2)c(Cl)cn1
InChIInChI=1S/C35H34Cl2F2N4O4/c1-45-14-2-3-23-15-22(29(36)18-41-23)19-43(24-6-7-24)35(44)28-17-40-13-12-27(28)21-4-8-25(9-5-21)46-20-26-16-32(42-47-26)33-30(38)10-11-31(39)34(33)37/h4-5,8-11,15-16,18,24,40H,2-3,6-7,12-14,17,19-20H2,1H3
InChIKeyNWRKBTAEQSAXPM-UHFFFAOYSA-N
XLogP7.42
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.58
LogP ≤ 57.42
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'}

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

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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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 24742457) is 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide is COCCCc1cc(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCNC2)C2CC2)c(Cl)cn1.
What is the InChIKey of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is NWRKBTAEQSAXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2F2N4O4/c1-45-14-2-3-23-15-22(29(36)18-41-23)19-43(24-6-7-24)35(44)28-17-40-13-12-27(28)21-4-8-25(9-5-21)46-20-26-16-32(42-47-26)33-30(38)10-11-31(39)34(33)37/h4-5,8-11,15-16,18,24,40H,2-3,6-7,12-14,17,19-20H2,1H3.
What are the key properties of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 683.58 g/mol, XLogP of 7.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 24742457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).